Material:

Zr3AlFe8

ID:

MMD-2180

Explore database:

Compounds with the same formula: Zr3AlFe8 (1 entry found)
Compounds with the same elements: Zr-Al-Fe (6 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

Zr3AlFe8

The number of formula units per unit cell

3

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.9220

b (Å)

4.9220

c (Å)

24.1242

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

506.134

Density (g/cm3)

7.356

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-307.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Zr3AlFe8

1 entry found

Compounds with the same elements: Zr-Al-Fe

6 entries found

Binary compounds in Zr-Al system

No entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Al-Fe system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

37.32 μB/cell

Averaged magnetic moment

1.04 μB/atom

Magnetic polarization, Js = μ0Ms

0.86 T (= 684.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 3a 0.000000 0.000000 0.003789 -0.35 . .
2 Zr 3a 0.666667 0.333333 0.337122 -0.35 . .
3 Zr 3a 0.333333 0.666667 0.670456 -0.35 . .
4 Zr 3a 0.000000 0.000000 0.496901 -0.37 . .
5 Zr 3a 0.666667 0.333333 0.830234 -0.37 . .
6 Zr 3a 0.333333 0.666667 0.163568 -0.37 . .
7 Zr 3a 0.000000 0.000000 0.624531 -0.37 . .
8 Zr 3a 0.666667 0.333333 0.957864 -0.37 . .
9 Zr 3a 0.333333 0.666667 0.291198 -0.37 . .
10 Al 3a 0.000000 0.000000 0.125579 -0.09 . .
11 Al 3a 0.666667 0.333333 0.458912 -0.09 . .
12 Al 3a 0.333333 0.666667 0.792246 -0.09 . .
13 Fe 9b 0.166888 0.333776 0.396971 1.78 . .
14 Fe 9b 0.666224 0.833112 0.396971 1.78 . .
15 Fe 9b 0.166888 0.833112 0.396971 1.78 . .
16 Fe 9b 0.833555 0.667109 0.730304 1.78 . .
17 Fe 9b 0.332891 0.166445 0.730304 1.78 . .
18 Fe 9b 0.833555 0.166445 0.730304 1.78 . .
19 Fe 9b 0.500221 0.000443 0.063638 1.78 . .
20 Fe 9b 0.999557 0.499779 0.063638 1.78 . .
21 Fe 9b 0.500221 0.499779 0.063638 1.78 . .
22 Fe 9b 0.167942 0.335883 0.894492 1.88 . .
23 Fe 9b 0.664117 0.832059 0.894492 1.88 . .
24 Fe 9b 0.167941 0.832058 0.894492 1.88 . .
25 Fe 9b 0.834609 0.669216 0.227825 1.88 . .
26 Fe 9b 0.330784 0.165392 0.227825 1.88 . .
27 Fe 9b 0.834608 0.165391 0.227825 1.88 . .
28 Fe 9b 0.501275 0.002550 0.561159 1.88 . .
29 Fe 9b 0.997450 0.498726 0.561159 1.88 . .
30 Fe 9b 0.501274 0.498725 0.561159 1.88 . .
31 Fe 3a 0.000000 0.000000 0.312507 1.93 . .
32 Fe 3a 0.666667 0.333333 0.645840 1.93 . .
33 Fe 3a 0.333333 0.666667 0.979174 1.93 . .
34 Fe 3a 0.000000 0.000000 0.812303 1.75 . .
35 Fe 3a 0.666667 0.333333 0.145636 1.75 . .
36 Fe 3a 0.333333 0.666667 0.478970 1.75 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Zr 3a 2 Zr 3a 8.53 .
1 Zr 3a 3 Zr 3a 8.53 .
1 Zr 3a 4 Zr 3a 11.90 .
1 Zr 3a 5 Zr 3a 5.06 .
1 Zr 3a 6 Zr 3a 4.79 .
1 Zr 3a 7 Zr 3a 9.15 .
1 Zr 3a 8 Zr 3a 3.05 .
1 Zr 3a 9 Zr 3a 7.49 .
1 Zr 3a 10 Al 3a 2.94 .
1 Zr 3a 11 Al 3a 11.34 .
1 Zr 3a 12 Al 3a 5.84 .
1 Zr 3a 13 Fe 9b 9.59 .
1 Zr 3a 14 Fe 9b 9.59 .
1 Zr 3a 15 Fe 9b 9.59 .
1 Zr 3a 16 Fe 9b 6.75 .
1 Zr 3a 17 Fe 9b 6.75 .
1 Zr 3a 18 Fe 9b 6.75 .
1 Zr 3a 19 Fe 9b 2.85 .
1 Zr 3a 20 Fe 9b 2.85 .
1 Zr 3a 21 Fe 9b 2.85 .
1 Zr 3a 22 Fe 9b 3.00 .
1 Zr 3a 23 Fe 9b 3.00 .
1 Zr 3a 24 Fe 9b 3.00 .
1 Zr 3a 25 Fe 9b 5.59 .
1 Zr 3a 26 Fe 9b 5.59 .
1 Zr 3a 27 Fe 9b 5.59 .
1 Zr 3a 28 Fe 9b 10.96 .
1 Zr 3a 29 Fe 9b 10.96 .
1 Zr 3a 30 Fe 9b 10.96 .
1 Zr 3a 31 Fe 3a 7.45 .
1 Zr 3a 32 Fe 3a 9.09 .
1 Zr 3a 33 Fe 3a 2.90 .
1 Zr 3a 34 Fe 3a 4.62 .
1 Zr 3a 35 Fe 3a 4.45 .
1 Zr 3a 36 Fe 3a 11.81 .
2 Zr 3a 3 Zr 3a 8.53 .
2 Zr 3a 4 Zr 3a 4.79 .
2 Zr 3a 5 Zr 3a 11.90 .
2 Zr 3a 6 Zr 3a 5.06 .
2 Zr 3a 7 Zr 3a 7.49 .
2 Zr 3a 8 Zr 3a 9.15 .
2 Zr 3a 9 Zr 3a 3.05 .
2 Zr 3a 10 Al 3a 5.84 .
2 Zr 3a 11 Al 3a 2.94 .
2 Zr 3a 12 Al 3a 11.34 .
2 Zr 3a 13 Fe 9b 2.85 .
2 Zr 3a 14 Fe 9b 2.85 .
2 Zr 3a 15 Fe 9b 2.85 .
2 Zr 3a 16 Fe 9b 9.59 .
2 Zr 3a 17 Fe 9b 9.59 .
2 Zr 3a 18 Fe 9b 9.59 .
2 Zr 3a 19 Fe 9b 6.75 .
2 Zr 3a 20 Fe 9b 6.75 .
2 Zr 3a 21 Fe 9b 6.75 .
2 Zr 3a 22 Fe 9b 10.96 .
2 Zr 3a 23 Fe 9b 10.96 .
2 Zr 3a 24 Fe 9b 10.96 .
2 Zr 3a 25 Fe 9b 3.00 .
2 Zr 3a 26 Fe 9b 3.00 .
2 Zr 3a 27 Fe 9b 3.00 .
2 Zr 3a 28 Fe 9b 5.59 .
2 Zr 3a 29 Fe 9b 5.59 .
2 Zr 3a 30 Fe 9b 5.59 .
2 Zr 3a 31 Fe 3a 2.90 .
2 Zr 3a 32 Fe 3a 7.45 .
2 Zr 3a 33 Fe 3a 9.09 .
2 Zr 3a 34 Fe 3a 11.81 .
2 Zr 3a 35 Fe 3a 4.62 .
2 Zr 3a 36 Fe 3a 4.45 .
3 Zr 3a 4 Zr 3a 5.06 .
3 Zr 3a 5 Zr 3a 4.79 .
3 Zr 3a 6 Zr 3a 11.90 .
3 Zr 3a 7 Zr 3a 3.05 .
3 Zr 3a 8 Zr 3a 7.49 .
3 Zr 3a 9 Zr 3a 9.15 .
3 Zr 3a 10 Al 3a 11.34 .
3 Zr 3a 11 Al 3a 5.84 .
3 Zr 3a 12 Al 3a 2.94 .
3 Zr 3a 13 Fe 9b 6.75 .
3 Zr 3a 14 Fe 9b 6.75 .
3 Zr 3a 15 Fe 9b 6.75 .
3 Zr 3a 16 Fe 9b 2.85 .
3 Zr 3a 17 Fe 9b 2.85 .
3 Zr 3a 18 Fe 9b 2.85 .
3 Zr 3a 19 Fe 9b 9.59 .
3 Zr 3a 20 Fe 9b 9.59 .
3 Zr 3a 21 Fe 9b 9.59 .
3 Zr 3a 22 Fe 9b 5.59 .
3 Zr 3a 23 Fe 9b 5.59 .
3 Zr 3a 24 Fe 9b 5.59 .
3 Zr 3a 25 Fe 9b 10.96 .
3 Zr 3a 26 Fe 9b 10.96 .
3 Zr 3a 27 Fe 9b 10.96 .
3 Zr 3a 28 Fe 9b 3.00 .
3 Zr 3a 29 Fe 9b 3.00 .
3 Zr 3a 30 Fe 9b 3.00 .
3 Zr 3a 31 Fe 3a 9.09 .
3 Zr 3a 32 Fe 3a 2.90 .
3 Zr 3a 33 Fe 3a 7.45 .
3 Zr 3a 34 Fe 3a 4.45 .
3 Zr 3a 35 Fe 3a 11.81 .
3 Zr 3a 36 Fe 3a 4.62 .
4 Zr 3a 5 Zr 3a 8.53 .
4 Zr 3a 6 Zr 3a 8.53 .
4 Zr 3a 7 Zr 3a 3.08 .
4 Zr 3a 8 Zr 3a 11.48 .
4 Zr 3a 9 Zr 3a 5.72 .
4 Zr 3a 10 Al 3a 8.96 .
4 Zr 3a 11 Al 3a 2.99 .
4 Zr 3a 12 Al 3a 7.67 .
4 Zr 3a 13 Fe 9b 2.80 .
4 Zr 3a 14 Fe 9b 2.80 .
4 Zr 3a 15 Fe 9b 2.80 .
4 Zr 3a 16 Fe 9b 5.81 .
4 Zr 3a 17 Fe 9b 5.81 .
4 Zr 3a 18 Fe 9b 5.81 .
4 Zr 3a 19 Fe 9b 10.74 .
4 Zr 3a 20 Fe 9b 10.74 .
4 Zr 3a 21 Fe 9b 10.74 .
4 Zr 3a 22 Fe 9b 9.70 .
4 Zr 3a 23 Fe 9b 9.70 .
4 Zr 3a 24 Fe 9b 9.70 .
4 Zr 3a 25 Fe 9b 6.64 .
4 Zr 3a 26 Fe 9b 6.64 .
4 Zr 3a 27 Fe 9b 6.64 .
4 Zr 3a 28 Fe 9b 2.91 .
4 Zr 3a 29 Fe 9b 2.91 .
4 Zr 3a 30 Fe 9b 2.91 .
4 Zr 3a 31 Fe 3a 4.45 .
4 Zr 3a 32 Fe 3a 4.58 .
4 Zr 3a 33 Fe 3a 11.98 .
4 Zr 3a 34 Fe 3a 7.61 .
4 Zr 3a 35 Fe 3a 8.94 .
4 Zr 3a 36 Fe 3a 2.87 .
5 Zr 3a 6 Zr 3a 8.53 .
5 Zr 3a 7 Zr 3a 5.72 .
5 Zr 3a 8 Zr 3a 3.08 .
5 Zr 3a 9 Zr 3a 11.48 .
5 Zr 3a 10 Al 3a 7.67 .
5 Zr 3a 11 Al 3a 8.96 .
5 Zr 3a 12 Al 3a 2.99 .
5 Zr 3a 13 Fe 9b 10.74 .
5 Zr 3a 14 Fe 9b 10.74 .
5 Zr 3a 15 Fe 9b 10.74 .
5 Zr 3a 16 Fe 9b 2.80 .
5 Zr 3a 17 Fe 9b 2.80 .
5 Zr 3a 18 Fe 9b 2.80 .
5 Zr 3a 19 Fe 9b 5.81 .
5 Zr 3a 20 Fe 9b 5.81 .
5 Zr 3a 21 Fe 9b 5.81 .
5 Zr 3a 22 Fe 9b 2.91 .
5 Zr 3a 23 Fe 9b 2.91 .
5 Zr 3a 24 Fe 9b 2.91 .
5 Zr 3a 25 Fe 9b 9.70 .
5 Zr 3a 26 Fe 9b 9.70 .
5 Zr 3a 27 Fe 9b 9.70 .
5 Zr 3a 28 Fe 9b 6.64 .
5 Zr 3a 29 Fe 9b 6.64 .
5 Zr 3a 30 Fe 9b 6.64 .
5 Zr 3a 31 Fe 3a 11.98 .
5 Zr 3a 32 Fe 3a 4.45 .
5 Zr 3a 33 Fe 3a 4.58 .
5 Zr 3a 34 Fe 3a 2.87 .
5 Zr 3a 35 Fe 3a 7.61 .
5 Zr 3a 36 Fe 3a 8.94 .
6 Zr 3a 7 Zr 3a 11.48 .
6 Zr 3a 8 Zr 3a 5.72 .
6 Zr 3a 9 Zr 3a 3.08 .
6 Zr 3a 10 Al 3a 2.99 .
6 Zr 3a 11 Al 3a 7.67 .
6 Zr 3a 12 Al 3a 8.96 .
6 Zr 3a 13 Fe 9b 5.81 .
6 Zr 3a 14 Fe 9b 5.81 .
6 Zr 3a 15 Fe 9b 5.81 .
6 Zr 3a 16 Fe 9b 10.74 .
6 Zr 3a 17 Fe 9b 10.74 .
6 Zr 3a 18 Fe 9b 10.74 .
6 Zr 3a 19 Fe 9b 2.80 .
6 Zr 3a 20 Fe 9b 2.80 .
6 Zr 3a 21 Fe 9b 2.80 .
6 Zr 3a 22 Fe 9b 6.64 .
6 Zr 3a 23 Fe 9b 6.64 .
6 Zr 3a 24 Fe 9b 6.64 .
6 Zr 3a 25 Fe 9b 2.91 .
6 Zr 3a 26 Fe 9b 2.91 .
6 Zr 3a 27 Fe 9b 2.91 .
6 Zr 3a 28 Fe 9b 9.70 .
6 Zr 3a 29 Fe 9b 9.70 .
6 Zr 3a 30 Fe 9b 9.70 .
6 Zr 3a 31 Fe 3a 4.58 .
6 Zr 3a 32 Fe 3a 11.98 .
6 Zr 3a 33 Fe 3a 4.45 .
6 Zr 3a 34 Fe 3a 8.94 .
6 Zr 3a 35 Fe 3a 2.87 .
6 Zr 3a 36 Fe 3a 7.61 .
7 Zr 3a 8 Zr 3a 8.53 .
7 Zr 3a 9 Zr 3a 8.53 .
7 Zr 3a 10 Al 3a 12.04 .
7 Zr 3a 11 Al 3a 4.90 .
7 Zr 3a 12 Al 3a 4.94 .
7 Zr 3a 13 Fe 9b 5.67 .
7 Zr 3a 14 Fe 9b 5.67 .
7 Zr 3a 15 Fe 9b 5.67 .
7 Zr 3a 16 Fe 9b 2.92 .
7 Zr 3a 17 Fe 9b 2.92 .
7 Zr 3a 18 Fe 9b 2.92 .
7 Zr 3a 19 Fe 9b 10.88 .
7 Zr 3a 20 Fe 9b 10.88 .
7 Zr 3a 21 Fe 9b 10.88 .
7 Zr 3a 22 Fe 9b 6.67 .
7 Zr 3a 23 Fe 9b 6.67 .
7 Zr 3a 24 Fe 9b 6.67 .
7 Zr 3a 25 Fe 9b 9.67 .
7 Zr 3a 26 Fe 9b 9.67 .
7 Zr 3a 27 Fe 9b 9.67 .
7 Zr 3a 28 Fe 9b 2.90 .
7 Zr 3a 29 Fe 9b 2.90 .
7 Zr 3a 30 Fe 9b 2.90 .
7 Zr 3a 31 Fe 3a 7.53 .
7 Zr 3a 32 Fe 3a 2.89 .
7 Zr 3a 33 Fe 3a 9.02 .
7 Zr 3a 34 Fe 3a 4.53 .
7 Zr 3a 35 Fe 3a 11.90 .
7 Zr 3a 36 Fe 3a 4.52 .
8 Zr 3a 9 Zr 3a 8.53 .
8 Zr 3a 10 Al 3a 4.94 .
8 Zr 3a 11 Al 3a 12.04 .
8 Zr 3a 12 Al 3a 4.90 .
8 Zr 3a 13 Fe 9b 10.88 .
8 Zr 3a 14 Fe 9b 10.88 .
8 Zr 3a 15 Fe 9b 10.88 .
8 Zr 3a 16 Fe 9b 5.67 .
8 Zr 3a 17 Fe 9b 5.67 .
8 Zr 3a 18 Fe 9b 5.67 .
8 Zr 3a 19 Fe 9b 2.92 .
8 Zr 3a 20 Fe 9b 2.92 .
8 Zr 3a 21 Fe 9b 2.92 .
8 Zr 3a 22 Fe 9b 2.90 .
8 Zr 3a 23 Fe 9b 2.90 .
8 Zr 3a 24 Fe 9b 2.90 .
8 Zr 3a 25 Fe 9b 6.67 .
8 Zr 3a 26 Fe 9b 6.67 .
8 Zr 3a 27 Fe 9b 6.67 .
8 Zr 3a 28 Fe 9b 9.67 .
8 Zr 3a 29 Fe 9b 9.67 .
8 Zr 3a 30 Fe 9b 9.67 .
8 Zr 3a 31 Fe 3a 9.02 .
8 Zr 3a 32 Fe 3a 7.53 .
8 Zr 3a 33 Fe 3a 2.89 .
8 Zr 3a 34 Fe 3a 4.52 .
8 Zr 3a 35 Fe 3a 4.53 .
8 Zr 3a 36 Fe 3a 11.90 .
9 Zr 3a 10 Al 3a 4.90 .
9 Zr 3a 11 Al 3a 4.94 .
9 Zr 3a 12 Al 3a 12.04 .
9 Zr 3a 13 Fe 9b 2.92 .
9 Zr 3a 14 Fe 9b 2.92 .
9 Zr 3a 15 Fe 9b 2.92 .
9 Zr 3a 16 Fe 9b 10.88 .
9 Zr 3a 17 Fe 9b 10.88 .
9 Zr 3a 18 Fe 9b 10.88 .
9 Zr 3a 19 Fe 9b 5.67 .
9 Zr 3a 20 Fe 9b 5.67 .
9 Zr 3a 21 Fe 9b 5.67 .
9 Zr 3a 22 Fe 9b 9.67 .
9 Zr 3a 23 Fe 9b 9.67 .
9 Zr 3a 24 Fe 9b 9.67 .
9 Zr 3a 25 Fe 9b 2.90 .
9 Zr 3a 26 Fe 9b 2.90 .
9 Zr 3a 27 Fe 9b 2.90 .
9 Zr 3a 28 Fe 9b 6.67 .
9 Zr 3a 29 Fe 9b 6.67 .
9 Zr 3a 30 Fe 9b 6.67 .
9 Zr 3a 31 Fe 3a 2.89 .
9 Zr 3a 32 Fe 3a 9.02 .
9 Zr 3a 33 Fe 3a 7.53 .
9 Zr 3a 34 Fe 3a 11.90 .
9 Zr 3a 35 Fe 3a 4.52 .
9 Zr 3a 36 Fe 3a 4.53 .
10 Al 3a 11 Al 3a 8.53 .
10 Al 3a 12 Al 3a 8.53 .
10 Al 3a 13 Fe 9b 6.70 .
10 Al 3a 14 Fe 9b 6.70 .
10 Al 3a 15 Fe 9b 6.70 .
10 Al 3a 16 Fe 9b 9.64 .
10 Al 3a 17 Fe 9b 9.64 .
10 Al 3a 18 Fe 9b 9.64 .
10 Al 3a 19 Fe 9b 2.88 .
10 Al 3a 20 Fe 9b 2.88 .
10 Al 3a 21 Fe 9b 2.88 .
10 Al 3a 22 Fe 9b 5.76 .
10 Al 3a 23 Fe 9b 5.76 .
10 Al 3a 24 Fe 9b 5.76 .
10 Al 3a 25 Fe 9b 2.84 .
10 Al 3a 26 Fe 9b 2.84 .
10 Al 3a 27 Fe 9b 2.84 .
10 Al 3a 28 Fe 9b 10.79 .
10 Al 3a 29 Fe 9b 10.79 .
10 Al 3a 30 Fe 9b 10.79 .
10 Al 3a 31 Fe 3a 4.51 .
10 Al 3a 32 Fe 3a 11.92 .
10 Al 3a 33 Fe 3a 4.53 .
10 Al 3a 34 Fe 3a 7.56 .
10 Al 3a 35 Fe 3a 2.88 .
10 Al 3a 36 Fe 3a 8.99 .
11 Al 3a 12 Al 3a 8.53 .
11 Al 3a 13 Fe 9b 2.88 .
11 Al 3a 14 Fe 9b 2.88 .
11 Al 3a 15 Fe 9b 2.88 .
11 Al 3a 16 Fe 9b 6.70 .
11 Al 3a 17 Fe 9b 6.70 .
11 Al 3a 18 Fe 9b 6.70 .
11 Al 3a 19 Fe 9b 9.64 .
11 Al 3a 20 Fe 9b 9.64 .
11 Al 3a 21 Fe 9b 9.64 .
11 Al 3a 22 Fe 9b 10.79 .
11 Al 3a 23 Fe 9b 10.79 .
11 Al 3a 24 Fe 9b 10.79 .
11 Al 3a 25 Fe 9b 5.76 .
11 Al 3a 26 Fe 9b 5.76 .
11 Al 3a 27 Fe 9b 5.76 .
11 Al 3a 28 Fe 9b 2.84 .
11 Al 3a 29 Fe 9b 2.84 .
11 Al 3a 30 Fe 9b 2.84 .
11 Al 3a 31 Fe 3a 4.53 .
11 Al 3a 32 Fe 3a 4.51 .
11 Al 3a 33 Fe 3a 11.92 .
11 Al 3a 34 Fe 3a 8.99 .
11 Al 3a 35 Fe 3a 7.56 .
11 Al 3a 36 Fe 3a 2.88 .
12 Al 3a 13 Fe 9b 9.64 .
12 Al 3a 14 Fe 9b 9.64 .
12 Al 3a 15 Fe 9b 9.64 .
12 Al 3a 16 Fe 9b 2.88 .
12 Al 3a 17 Fe 9b 2.88 .
12 Al 3a 18 Fe 9b 2.88 .
12 Al 3a 19 Fe 9b 6.70 .
12 Al 3a 20 Fe 9b 6.70 .
12 Al 3a 21 Fe 9b 6.70 .
12 Al 3a 22 Fe 9b 2.84 .
12 Al 3a 23 Fe 9b 2.84 .
12 Al 3a 24 Fe 9b 2.84 .
12 Al 3a 25 Fe 9b 10.79 .
12 Al 3a 26 Fe 9b 10.79 .
12 Al 3a 27 Fe 9b 10.79 .
12 Al 3a 28 Fe 9b 5.76 .
12 Al 3a 29 Fe 9b 5.76 .
12 Al 3a 30 Fe 9b 5.76 .
12 Al 3a 31 Fe 3a 11.92 .
12 Al 3a 32 Fe 3a 4.53 .
12 Al 3a 33 Fe 3a 4.51 .
12 Al 3a 34 Fe 3a 2.88 .
12 Al 3a 35 Fe 3a 8.99 .
12 Al 3a 36 Fe 3a 7.56 .
13 Fe 9b 14 Fe 9b 2.46 .
13 Fe 9b 15 Fe 9b 2.46 .
13 Fe 9b 16 Fe 9b 8.53 .
13 Fe 9b 17 Fe 9b 8.17 .
13 Fe 9b 18 Fe 9b 8.17 .
13 Fe 9b 19 Fe 9b 8.53 .
13 Fe 9b 20 Fe 9b 8.17 .
13 Fe 9b 21 Fe 9b 8.17 .
13 Fe 9b 22 Fe 9b 12.00 .
13 Fe 9b 23 Fe 9b 12.25 .
13 Fe 9b 24 Fe 9b 12.25 .
13 Fe 9b 25 Fe 9b 4.97 .
13 Fe 9b 26 Fe 9b 4.32 .
13 Fe 9b 27 Fe 9b 4.32 .
13 Fe 9b 28 Fe 9b 4.87 .
13 Fe 9b 29 Fe 9b 4.21 .
13 Fe 9b 30 Fe 9b 4.21 .
13 Fe 9b 31 Fe 3a 2.49 .
13 Fe 9b 32 Fe 3a 6.49 .
13 Fe 9b 33 Fe 3a 10.18 .
13 Fe 9b 34 Fe 3a 10.12 .
13 Fe 9b 35 Fe 3a 6.54 .
13 Fe 9b 36 Fe 3a 2.43 .
14 Fe 9b 15 Fe 9b 2.46 .
14 Fe 9b 16 Fe 9b 8.17 .
14 Fe 9b 17 Fe 9b 8.53 .
14 Fe 9b 18 Fe 9b 8.17 .
14 Fe 9b 19 Fe 9b 8.17 .
14 Fe 9b 20 Fe 9b 8.53 .
14 Fe 9b 21 Fe 9b 8.17 .
14 Fe 9b 22 Fe 9b 12.25 .
14 Fe 9b 23 Fe 9b 12.00 .
14 Fe 9b 24 Fe 9b 12.25 .
14 Fe 9b 25 Fe 9b 4.32 .
14 Fe 9b 26 Fe 9b 4.97 .
14 Fe 9b 27 Fe 9b 4.32 .
14 Fe 9b 28 Fe 9b 4.21 .
14 Fe 9b 29 Fe 9b 4.87 .
14 Fe 9b 30 Fe 9b 4.21 .
14 Fe 9b 31 Fe 3a 2.49 .
14 Fe 9b 32 Fe 3a 6.49 .
14 Fe 9b 33 Fe 3a 10.18 .
14 Fe 9b 34 Fe 3a 10.12 .
14 Fe 9b 35 Fe 3a 6.54 .
14 Fe 9b 36 Fe 3a 2.43 .
15 Fe 9b 16 Fe 9b 8.17 .
15 Fe 9b 17 Fe 9b 8.17 .
15 Fe 9b 18 Fe 9b 8.53 .
15 Fe 9b 19 Fe 9b 8.17 .
15 Fe 9b 20 Fe 9b 8.17 .
15 Fe 9b 21 Fe 9b 8.53 .
15 Fe 9b 22 Fe 9b 12.25 .
15 Fe 9b 23 Fe 9b 12.25 .
15 Fe 9b 24 Fe 9b 12.00 .
15 Fe 9b 25 Fe 9b 4.32 .
15 Fe 9b 26 Fe 9b 4.32 .
15 Fe 9b 27 Fe 9b 4.97 .
15 Fe 9b 28 Fe 9b 4.21 .
15 Fe 9b 29 Fe 9b 4.21 .
15 Fe 9b 30 Fe 9b 4.87 .
15 Fe 9b 31 Fe 3a 2.49 .
15 Fe 9b 32 Fe 3a 6.49 .
15 Fe 9b 33 Fe 3a 10.18 .
15 Fe 9b 34 Fe 3a 10.12 .
15 Fe 9b 35 Fe 3a 6.54 .
15 Fe 9b 36 Fe 3a 2.43 .
16 Fe 9b 17 Fe 9b 2.46 .
16 Fe 9b 18 Fe 9b 2.46 .
16 Fe 9b 19 Fe 9b 8.53 .
16 Fe 9b 20 Fe 9b 8.17 .
16 Fe 9b 21 Fe 9b 8.17 .
16 Fe 9b 22 Fe 9b 4.87 .
16 Fe 9b 23 Fe 9b 4.21 .
16 Fe 9b 24 Fe 9b 4.21 .
16 Fe 9b 25 Fe 9b 12.00 .
16 Fe 9b 26 Fe 9b 12.25 .
16 Fe 9b 27 Fe 9b 12.25 .
16 Fe 9b 28 Fe 9b 4.97 .
16 Fe 9b 29 Fe 9b 4.32 .
16 Fe 9b 30 Fe 9b 4.32 .
16 Fe 9b 31 Fe 3a 10.18 .
16 Fe 9b 32 Fe 3a 2.49 .
16 Fe 9b 33 Fe 3a 6.49 .
16 Fe 9b 34 Fe 3a 2.43 .
16 Fe 9b 35 Fe 3a 10.12 .
16 Fe 9b 36 Fe 3a 6.54 .
17 Fe 9b 18 Fe 9b 2.46 .
17 Fe 9b 19 Fe 9b 8.17 .
17 Fe 9b 20 Fe 9b 8.53 .
17 Fe 9b 21 Fe 9b 8.17 .
17 Fe 9b 22 Fe 9b 4.21 .
17 Fe 9b 23 Fe 9b 4.87 .
17 Fe 9b 24 Fe 9b 4.21 .
17 Fe 9b 25 Fe 9b 12.25 .
17 Fe 9b 26 Fe 9b 12.00 .
17 Fe 9b 27 Fe 9b 12.25 .
17 Fe 9b 28 Fe 9b 4.32 .
17 Fe 9b 29 Fe 9b 4.97 .
17 Fe 9b 30 Fe 9b 4.32 .
17 Fe 9b 31 Fe 3a 10.18 .
17 Fe 9b 32 Fe 3a 2.49 .
17 Fe 9b 33 Fe 3a 6.49 .
17 Fe 9b 34 Fe 3a 2.43 .
17 Fe 9b 35 Fe 3a 10.12 .
17 Fe 9b 36 Fe 3a 6.54 .
18 Fe 9b 19 Fe 9b 8.17 .
18 Fe 9b 20 Fe 9b 8.17 .
18 Fe 9b 21 Fe 9b 8.53 .
18 Fe 9b 22 Fe 9b 4.21 .
18 Fe 9b 23 Fe 9b 4.21 .
18 Fe 9b 24 Fe 9b 4.87 .
18 Fe 9b 25 Fe 9b 12.25 .
18 Fe 9b 26 Fe 9b 12.25 .
18 Fe 9b 27 Fe 9b 12.00 .
18 Fe 9b 28 Fe 9b 4.32 .
18 Fe 9b 29 Fe 9b 4.32 .
18 Fe 9b 30 Fe 9b 4.97 .
18 Fe 9b 31 Fe 3a 10.18 .
18 Fe 9b 32 Fe 3a 2.49 .
18 Fe 9b 33 Fe 3a 6.49 .
18 Fe 9b 34 Fe 3a 2.43 .
18 Fe 9b 35 Fe 3a 10.12 .
18 Fe 9b 36 Fe 3a 6.54 .
19 Fe 9b 20 Fe 9b 2.46 .
19 Fe 9b 21 Fe 9b 2.46 .
19 Fe 9b 22 Fe 9b 4.97 .
19 Fe 9b 23 Fe 9b 4.32 .
19 Fe 9b 24 Fe 9b 4.32 .
19 Fe 9b 25 Fe 9b 4.87 .
19 Fe 9b 26 Fe 9b 4.21 .
19 Fe 9b 27 Fe 9b 4.21 .
19 Fe 9b 28 Fe 9b 12.00 .
19 Fe 9b 29 Fe 9b 12.25 .
19 Fe 9b 30 Fe 9b 12.25 .
19 Fe 9b 31 Fe 3a 6.49 .
19 Fe 9b 32 Fe 3a 10.18 .
19 Fe 9b 33 Fe 3a 2.49 .
19 Fe 9b 34 Fe 3a 6.54 .
19 Fe 9b 35 Fe 3a 2.43 .
19 Fe 9b 36 Fe 3a 10.12 .
20 Fe 9b 21 Fe 9b 2.46 .
20 Fe 9b 22 Fe 9b 4.32 .
20 Fe 9b 23 Fe 9b 4.97 .
20 Fe 9b 24 Fe 9b 4.32 .
20 Fe 9b 25 Fe 9b 4.21 .
20 Fe 9b 26 Fe 9b 4.87 .
20 Fe 9b 27 Fe 9b 4.21 .
20 Fe 9b 28 Fe 9b 12.25 .
20 Fe 9b 29 Fe 9b 12.00 .
20 Fe 9b 30 Fe 9b 12.25 .
20 Fe 9b 31 Fe 3a 6.49 .
20 Fe 9b 32 Fe 3a 10.18 .
20 Fe 9b 33 Fe 3a 2.49 .
20 Fe 9b 34 Fe 3a 6.54 .
20 Fe 9b 35 Fe 3a 2.43 .
20 Fe 9b 36 Fe 3a 10.12 .
21 Fe 9b 22 Fe 9b 4.32 .
21 Fe 9b 23 Fe 9b 4.32 .
21 Fe 9b 24 Fe 9b 4.97 .
21 Fe 9b 25 Fe 9b 4.21 .
21 Fe 9b 26 Fe 9b 4.21 .
21 Fe 9b 27 Fe 9b 4.87 .
21 Fe 9b 28 Fe 9b 12.25 .
21 Fe 9b 29 Fe 9b 12.25 .
21 Fe 9b 30 Fe 9b 12.00 .
21 Fe 9b 31 Fe 3a 6.49 .
21 Fe 9b 32 Fe 3a 10.18 .
21 Fe 9b 33 Fe 3a 2.49 .
21 Fe 9b 34 Fe 3a 6.54 .
21 Fe 9b 35 Fe 3a 2.43 .
21 Fe 9b 36 Fe 3a 10.12 .
22 Fe 9b 23 Fe 9b 2.44 .
22 Fe 9b 24 Fe 9b 2.44 .
22 Fe 9b 25 Fe 9b 8.53 .
22 Fe 9b 26 Fe 9b 8.17 .
22 Fe 9b 27 Fe 9b 8.17 .
22 Fe 9b 28 Fe 9b 8.53 .
22 Fe 9b 29 Fe 9b 8.17 .
22 Fe 9b 30 Fe 9b 8.17 .
22 Fe 9b 31 Fe 3a 10.19 .
22 Fe 9b 32 Fe 3a 6.48 .
22 Fe 9b 33 Fe 3a 2.48 .
22 Fe 9b 34 Fe 3a 2.45 .
22 Fe 9b 35 Fe 3a 6.54 .
22 Fe 9b 36 Fe 3a 10.12 .
23 Fe 9b 24 Fe 9b 2.44 .
23 Fe 9b 25 Fe 9b 8.17 .
23 Fe 9b 26 Fe 9b 8.53 .
23 Fe 9b 27 Fe 9b 8.17 .
23 Fe 9b 28 Fe 9b 8.17 .
23 Fe 9b 29 Fe 9b 8.53 .
23 Fe 9b 30 Fe 9b 8.17 .
23 Fe 9b 31 Fe 3a 10.19 .
23 Fe 9b 32 Fe 3a 6.48 .
23 Fe 9b 33 Fe 3a 2.48 .
23 Fe 9b 34 Fe 3a 2.45 .
23 Fe 9b 35 Fe 3a 6.54 .
23 Fe 9b 36 Fe 3a 10.12 .
24 Fe 9b 25 Fe 9b 8.17 .
24 Fe 9b 26 Fe 9b 8.17 .
24 Fe 9b 27 Fe 9b 8.53 .
24 Fe 9b 28 Fe 9b 8.17 .
24 Fe 9b 29 Fe 9b 8.17 .
24 Fe 9b 30 Fe 9b 8.53 .
24 Fe 9b 31 Fe 3a 10.19 .
24 Fe 9b 32 Fe 3a 6.48 .
24 Fe 9b 33 Fe 3a 2.48 .
24 Fe 9b 34 Fe 3a 2.45 .
24 Fe 9b 35 Fe 3a 6.54 .
24 Fe 9b 36 Fe 3a 10.12 .
25 Fe 9b 26 Fe 9b 2.44 .
25 Fe 9b 27 Fe 9b 2.44 .
25 Fe 9b 28 Fe 9b 8.53 .
25 Fe 9b 29 Fe 9b 8.17 .
25 Fe 9b 30 Fe 9b 8.17 .
25 Fe 9b 31 Fe 3a 2.48 .
25 Fe 9b 32 Fe 3a 10.19 .
25 Fe 9b 33 Fe 3a 6.48 .
25 Fe 9b 34 Fe 3a 10.12 .
25 Fe 9b 35 Fe 3a 2.45 .
25 Fe 9b 36 Fe 3a 6.54 .
26 Fe 9b 27 Fe 9b 2.44 .
26 Fe 9b 28 Fe 9b 8.17 .
26 Fe 9b 29 Fe 9b 8.53 .
26 Fe 9b 30 Fe 9b 8.17 .
26 Fe 9b 31 Fe 3a 2.48 .
26 Fe 9b 32 Fe 3a 10.19 .
26 Fe 9b 33 Fe 3a 6.48 .
26 Fe 9b 34 Fe 3a 10.12 .
26 Fe 9b 35 Fe 3a 2.45 .
26 Fe 9b 36 Fe 3a 6.54 .
27 Fe 9b 28 Fe 9b 8.17 .
27 Fe 9b 29 Fe 9b 8.17 .
27 Fe 9b 30 Fe 9b 8.53 .
27 Fe 9b 31 Fe 3a 2.48 .
27 Fe 9b 32 Fe 3a 10.19 .
27 Fe 9b 33 Fe 3a 6.48 .
27 Fe 9b 34 Fe 3a 10.12 .
27 Fe 9b 35 Fe 3a 2.45 .
27 Fe 9b 36 Fe 3a 6.54 .
28 Fe 9b 29 Fe 9b 2.44 .
28 Fe 9b 30 Fe 9b 2.44 .
28 Fe 9b 31 Fe 3a 6.48 .
28 Fe 9b 32 Fe 3a 2.48 .
28 Fe 9b 33 Fe 3a 10.19 .
28 Fe 9b 34 Fe 3a 6.54 .
28 Fe 9b 35 Fe 3a 10.12 .
28 Fe 9b 36 Fe 3a 2.45 .
29 Fe 9b 30 Fe 9b 2.44 .
29 Fe 9b 31 Fe 3a 6.48 .
29 Fe 9b 32 Fe 3a 2.48 .
29 Fe 9b 33 Fe 3a 10.19 .
29 Fe 9b 34 Fe 3a 6.54 .
29 Fe 9b 35 Fe 3a 10.12 .
29 Fe 9b 36 Fe 3a 2.45 .
30 Fe 9b 31 Fe 3a 6.48 .
30 Fe 9b 32 Fe 3a 2.48 .
30 Fe 9b 33 Fe 3a 10.19 .
30 Fe 9b 34 Fe 3a 6.54 .
30 Fe 9b 35 Fe 3a 10.12 .
30 Fe 9b 36 Fe 3a 2.45 .
31 Fe 3a 32 Fe 3a 8.53 .
31 Fe 3a 33 Fe 3a 8.53 .
31 Fe 3a 34 Fe 3a 12.06 .
31 Fe 3a 35 Fe 3a 4.93 .
31 Fe 3a 36 Fe 3a 4.92 .
32 Fe 3a 33 Fe 3a 8.53 .
32 Fe 3a 34 Fe 3a 4.92 .
32 Fe 3a 35 Fe 3a 12.06 .
32 Fe 3a 36 Fe 3a 4.93 .
33 Fe 3a 34 Fe 3a 4.93 .
33 Fe 3a 35 Fe 3a 4.92 .
33 Fe 3a 36 Fe 3a 12.06 .
34 Fe 3a 35 Fe 3a 8.53 .
34 Fe 3a 36 Fe 3a 8.53 .
35 Fe 3a 36 Fe 3a 8.53 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1215720
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