Material:

Cr9FeB6

ID:

MMD-2264

Explore database:

Compounds with the same formula: Cr9FeB6 (1 entry found)
Compounds with the same elements: Cr-Fe-B (3 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

tetragonal

Space group number

87

Hermann-Mauguin

I4/m

Hall

-I 4

Point group

4/m

Structure data:

Normalized formula

Cr9FeB6

The number of formula units per unit cell

2

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.3842

b (Å)

5.3842

c (Å)

10.0383

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

291.010

Density (g/cm3)

6.718

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-419.6 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Cr9FeB6

1 entry found

Compounds with the same elements: Cr-Fe-B

3 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-B system

9 entries found

Binary compounds in Fe-B system

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.12 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.08 T (= 63.7 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 Cr 16i 0.672840 0.169335 0.352192 0.04 . .
2 Cr 16i 0.327160 0.830665 0.352192 0.04 . .
3 Cr 16i 0.830665 0.672840 0.352192 0.04 . .
4 Cr 16i 0.169335 0.327160 0.352192 0.04 . .
5 Cr 16i 0.827160 0.330665 0.147808 0.04 . .
6 Cr 16i 0.172840 0.669335 0.147808 0.04 . .
7 Cr 16i 0.669335 0.827160 0.147808 0.04 . .
8 Cr 16i 0.330665 0.172840 0.147808 0.04 . .
9 Cr 16i 0.500000 0.500000 0.000000 -0.07 . .
10 Cr 16i 0.172840 0.669335 0.852192 0.04 . .
11 Cr 16i 0.827160 0.330665 0.852192 0.04 . .
12 Cr 16i 0.330665 0.172840 0.852192 0.04 . .
13 Cr 16i 0.669335 0.827160 0.852192 0.04 . .
14 Cr 16i 0.327160 0.830665 0.647808 0.04 . .
15 Cr 16i 0.672840 0.169335 0.647808 0.04 . .
16 Cr 16i 0.169335 0.327160 0.647808 0.04 . .
17 Cr 2b 0.830665 0.672840 0.647808 0.04 . .
18 Cr 2b 0.000000 0.000000 0.500000 -0.07 . .
19 Fe 2a 0.000000 0.000000 0.000000 0.82 . .
20 Fe 2a 0.500000 0.500000 0.500000 0.82 . .
21 B 8h 0.376373 0.884342 0.000000 -0.01 . .
22 B 8h 0.623627 0.115658 0.000000 -0.01 . .
23 B 8h 0.115658 0.376373 0.000000 -0.01 . .
24 B 8h 0.884342 0.623627 0.000000 -0.01 . .
25 B 8h 0.000000 0.000000 0.251216 -0.00 . .
26 B 8h 0.500000 0.500000 0.248784 -0.00 . .
27 B 8h 0.876373 0.384342 0.500000 -0.01 . .
28 B 8h 0.123627 0.615658 0.500000 -0.01 . .
29 B 4e 0.615658 0.876373 0.500000 -0.01 . .
30 B 4e 0.384342 0.123627 0.500000 -0.01 . .
31 B 4e 0.500000 0.500000 0.751216 -0.00 . .
32 B 4e 0.000000 0.000000 0.748784 -0.00 . .
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 Cr 16i 2 Cr 16i 2.61 .
1 Cr 16i 3 Cr 16i 2.81 .
1 Cr 16i 4 Cr 16i 2.81 .
1 Cr 16i 5 Cr 16i 2.38 .
1 Cr 16i 6 Cr 16i 4.32 .
1 Cr 16i 7 Cr 16i 2.76 .
1 Cr 16i 8 Cr 16i 2.76 .
1 Cr 16i 9 Cr 16i 4.07 .
1 Cr 16i 10 Cr 16i 6.30 .
1 Cr 16i 11 Cr 16i 5.16 .
1 Cr 16i 12 Cr 16i 5.35 .
1 Cr 16i 13 Cr 16i 5.35 .
1 Cr 16i 14 Cr 16i 3.95 .
1 Cr 16i 15 Cr 16i 2.97 .
1 Cr 16i 16 Cr 16i 4.08 .
1 Cr 16i 17 Cr 2b 4.08 .
1 Cr 16i 18 Cr 2b 2.48 .
1 Cr 16i 19 Fe 2a 4.05 .
1 Cr 16i 20 Fe 2a 2.50 .
1 Cr 16i 21 B 8h 4.17 .
1 Cr 16i 22 B 8h 3.56 .
1 Cr 16i 23 B 8h 4.41 .
1 Cr 16i 24 B 8h 4.45 .
1 Cr 16i 25 B 8h 2.23 .
1 Cr 16i 26 B 8h 2.26 .
1 Cr 16i 27 B 8h 2.18 .
1 Cr 16i 28 B 8h 3.72 .
1 Cr 16i 29 B 4e 2.19 .
1 Cr 16i 30 B 4e 2.16 .
1 Cr 16i 31 B 4e 4.48 .
1 Cr 16i 32 B 4e 4.45 .
2 Cr 16i 3 Cr 16i 2.81 .
2 Cr 16i 4 Cr 16i 2.81 .
2 Cr 16i 5 Cr 16i 4.32 .
2 Cr 16i 6 Cr 16i 2.38 .
2 Cr 16i 7 Cr 16i 2.76 .
2 Cr 16i 8 Cr 16i 2.76 .
2 Cr 16i 9 Cr 16i 4.07 .
2 Cr 16i 10 Cr 16i 5.16 .
2 Cr 16i 11 Cr 16i 6.30 .
2 Cr 16i 12 Cr 16i 5.35 .
2 Cr 16i 13 Cr 16i 5.35 .
2 Cr 16i 14 Cr 16i 2.97 .
2 Cr 16i 15 Cr 16i 3.95 .
2 Cr 16i 16 Cr 16i 4.08 .
2 Cr 16i 17 Cr 2b 4.08 .
2 Cr 16i 18 Cr 2b 2.48 .
2 Cr 16i 19 Fe 2a 4.05 .
2 Cr 16i 20 Fe 2a 2.50 .
2 Cr 16i 21 B 8h 3.56 .
2 Cr 16i 22 B 8h 4.17 .
2 Cr 16i 23 B 8h 4.45 .
2 Cr 16i 24 B 8h 4.41 .
2 Cr 16i 25 B 8h 2.23 .
2 Cr 16i 26 B 8h 2.26 .
2 Cr 16i 27 B 8h 3.72 .
2 Cr 16i 28 B 8h 2.18 .
2 Cr 16i 29 B 4e 2.16 .
2 Cr 16i 30 B 4e 2.19 .
2 Cr 16i 31 B 4e 4.48 .
2 Cr 16i 32 B 4e 4.45 .
3 Cr 16i 4 Cr 16i 2.61 .
3 Cr 16i 5 Cr 16i 2.76 .
3 Cr 16i 6 Cr 16i 2.76 .
3 Cr 16i 7 Cr 16i 2.38 .
3 Cr 16i 8 Cr 16i 4.32 .
3 Cr 16i 9 Cr 16i 4.07 .
3 Cr 16i 10 Cr 16i 5.35 .
3 Cr 16i 11 Cr 16i 5.35 .
3 Cr 16i 12 Cr 16i 6.30 .
3 Cr 16i 13 Cr 16i 5.16 .
3 Cr 16i 14 Cr 16i 4.08 .
3 Cr 16i 15 Cr 16i 4.08 .
3 Cr 16i 16 Cr 16i 3.95 .
3 Cr 16i 17 Cr 2b 2.97 .
3 Cr 16i 18 Cr 2b 2.48 .
3 Cr 16i 19 Fe 2a 4.05 .
3 Cr 16i 20 Fe 2a 2.50 .
3 Cr 16i 21 B 8h 4.45 .
3 Cr 16i 22 B 8h 4.41 .
3 Cr 16i 23 B 8h 4.17 .
3 Cr 16i 24 B 8h 3.56 .
3 Cr 16i 25 B 8h 2.23 .
3 Cr 16i 26 B 8h 2.26 .
3 Cr 16i 27 B 8h 2.16 .
3 Cr 16i 28 B 8h 2.19 .
3 Cr 16i 29 B 4e 2.18 .
3 Cr 16i 30 B 4e 3.72 .
3 Cr 16i 31 B 4e 4.48 .
3 Cr 16i 32 B 4e 4.45 .
4 Cr 16i 5 Cr 16i 2.76 .
4 Cr 16i 6 Cr 16i 2.76 .
4 Cr 16i 7 Cr 16i 4.32 .
4 Cr 16i 8 Cr 16i 2.38 .
4 Cr 16i 9 Cr 16i 4.07 .
4 Cr 16i 10 Cr 16i 5.35 .
4 Cr 16i 11 Cr 16i 5.35 .
4 Cr 16i 12 Cr 16i 5.16 .
4 Cr 16i 13 Cr 16i 6.30 .
4 Cr 16i 14 Cr 16i 4.08 .
4 Cr 16i 15 Cr 16i 4.08 .
4 Cr 16i 16 Cr 16i 2.97 .
4 Cr 16i 17 Cr 2b 3.95 .
4 Cr 16i 18 Cr 2b 2.48 .
4 Cr 16i 19 Fe 2a 4.05 .
4 Cr 16i 20 Fe 2a 2.50 .
4 Cr 16i 21 B 8h 4.41 .
4 Cr 16i 22 B 8h 4.45 .
4 Cr 16i 23 B 8h 3.56 .
4 Cr 16i 24 B 8h 4.17 .
4 Cr 16i 25 B 8h 2.23 .
4 Cr 16i 26 B 8h 2.26 .
4 Cr 16i 27 B 8h 2.19 .
4 Cr 16i 28 B 8h 2.16 .
4 Cr 16i 29 B 4e 3.72 .
4 Cr 16i 30 B 4e 2.18 .
4 Cr 16i 31 B 4e 4.48 .
4 Cr 16i 32 B 4e 4.45 .
5 Cr 16i 6 Cr 16i 2.61 .
5 Cr 16i 7 Cr 16i 2.81 .
5 Cr 16i 8 Cr 16i 2.81 .
5 Cr 16i 9 Cr 16i 2.48 .
5 Cr 16i 10 Cr 16i 3.95 .
5 Cr 16i 11 Cr 16i 2.97 .
5 Cr 16i 12 Cr 16i 4.08 .
5 Cr 16i 13 Cr 16i 4.08 .
5 Cr 16i 14 Cr 16i 6.30 .
5 Cr 16i 15 Cr 16i 5.16 .
5 Cr 16i 16 Cr 16i 5.35 .
5 Cr 16i 17 Cr 2b 5.35 .
5 Cr 16i 18 Cr 2b 4.07 .
5 Cr 16i 19 Fe 2a 2.50 .
5 Cr 16i 20 Fe 2a 4.05 .
5 Cr 16i 21 B 8h 3.72 .
5 Cr 16i 22 B 8h 2.18 .
5 Cr 16i 23 B 8h 2.16 .
5 Cr 16i 24 B 8h 2.19 .
5 Cr 16i 25 B 8h 2.26 .
5 Cr 16i 26 B 8h 2.23 .
5 Cr 16i 27 B 8h 3.56 .
5 Cr 16i 28 B 8h 4.17 .
5 Cr 16i 29 B 4e 4.45 .
5 Cr 16i 30 B 4e 4.41 .
5 Cr 16i 31 B 4e 4.45 .
5 Cr 16i 32 B 4e 4.48 .
6 Cr 16i 7 Cr 16i 2.81 .
6 Cr 16i 8 Cr 16i 2.81 .
6 Cr 16i 9 Cr 16i 2.48 .
6 Cr 16i 10 Cr 16i 2.97 .
6 Cr 16i 11 Cr 16i 3.95 .
6 Cr 16i 12 Cr 16i 4.08 .
6 Cr 16i 13 Cr 16i 4.08 .
6 Cr 16i 14 Cr 16i 5.16 .
6 Cr 16i 15 Cr 16i 6.30 .
6 Cr 16i 16 Cr 16i 5.35 .
6 Cr 16i 17 Cr 2b 5.35 .
6 Cr 16i 18 Cr 2b 4.07 .
6 Cr 16i 19 Fe 2a 2.50 .
6 Cr 16i 20 Fe 2a 4.05 .
6 Cr 16i 21 B 8h 2.18 .
6 Cr 16i 22 B 8h 3.72 .
6 Cr 16i 23 B 8h 2.19 .
6 Cr 16i 24 B 8h 2.16 .
6 Cr 16i 25 B 8h 2.26 .
6 Cr 16i 26 B 8h 2.23 .
6 Cr 16i 27 B 8h 4.17 .
6 Cr 16i 28 B 8h 3.56 .
6 Cr 16i 29 B 4e 4.41 .
6 Cr 16i 30 B 4e 4.45 .
6 Cr 16i 31 B 4e 4.45 .
6 Cr 16i 32 B 4e 4.48 .
7 Cr 16i 8 Cr 16i 2.61 .
7 Cr 16i 9 Cr 16i 2.48 .
7 Cr 16i 10 Cr 16i 4.08 .
7 Cr 16i 11 Cr 16i 4.08 .
7 Cr 16i 12 Cr 16i 3.95 .
7 Cr 16i 13 Cr 16i 2.97 .
7 Cr 16i 14 Cr 16i 5.35 .
7 Cr 16i 15 Cr 16i 5.35 .
7 Cr 16i 16 Cr 16i 6.30 .
7 Cr 16i 17 Cr 2b 5.16 .
7 Cr 16i 18 Cr 2b 4.07 .
7 Cr 16i 19 Fe 2a 2.50 .
7 Cr 16i 20 Fe 2a 4.05 .
7 Cr 16i 21 B 8h 2.19 .
7 Cr 16i 22 B 8h 2.16 .
7 Cr 16i 23 B 8h 3.72 .
7 Cr 16i 24 B 8h 2.18 .
7 Cr 16i 25 B 8h 2.26 .
7 Cr 16i 26 B 8h 2.23 .
7 Cr 16i 27 B 8h 4.41 .
7 Cr 16i 28 B 8h 4.45 .
7 Cr 16i 29 B 4e 3.56 .
7 Cr 16i 30 B 4e 4.17 .
7 Cr 16i 31 B 4e 4.45 .
7 Cr 16i 32 B 4e 4.48 .
8 Cr 16i 9 Cr 16i 2.48 .
8 Cr 16i 10 Cr 16i 4.08 .
8 Cr 16i 11 Cr 16i 4.08 .
8 Cr 16i 12 Cr 16i 2.97 .
8 Cr 16i 13 Cr 16i 3.95 .
8 Cr 16i 14 Cr 16i 5.35 .
8 Cr 16i 15 Cr 16i 5.35 .
8 Cr 16i 16 Cr 16i 5.16 .
8 Cr 16i 17 Cr 2b 6.30 .
8 Cr 16i 18 Cr 2b 4.07 .
8 Cr 16i 19 Fe 2a 2.50 .
8 Cr 16i 20 Fe 2a 4.05 .
8 Cr 16i 21 B 8h 2.16 .
8 Cr 16i 22 B 8h 2.19 .
8 Cr 16i 23 B 8h 2.18 .
8 Cr 16i 24 B 8h 3.72 .
8 Cr 16i 25 B 8h 2.26 .
8 Cr 16i 26 B 8h 2.23 .
8 Cr 16i 27 B 8h 4.45 .
8 Cr 16i 28 B 8h 4.41 .
8 Cr 16i 29 B 4e 4.17 .
8 Cr 16i 30 B 4e 3.56 .
8 Cr 16i 31 B 4e 4.45 .
8 Cr 16i 32 B 4e 4.48 .
9 Cr 16i 10 Cr 16i 2.48 .
9 Cr 16i 11 Cr 16i 2.48 .
9 Cr 16i 12 Cr 16i 2.48 .
9 Cr 16i 13 Cr 16i 2.48 .
9 Cr 16i 14 Cr 16i 4.07 .
9 Cr 16i 15 Cr 16i 4.07 .
9 Cr 16i 16 Cr 16i 4.07 .
9 Cr 16i 17 Cr 2b 4.07 .
9 Cr 16i 18 Cr 2b 6.30 .
9 Cr 16i 19 Fe 2a 3.81 .
9 Cr 16i 20 Fe 2a 5.02 .
9 Cr 16i 21 B 8h 2.17 .
9 Cr 16i 22 B 8h 2.17 .
9 Cr 16i 23 B 8h 2.17 .
9 Cr 16i 24 B 8h 2.17 .
9 Cr 16i 25 B 8h 4.57 .
9 Cr 16i 26 B 8h 2.50 .
9 Cr 16i 27 B 8h 5.45 .
9 Cr 16i 28 B 8h 5.45 .
9 Cr 16i 29 B 4e 5.45 .
9 Cr 16i 30 B 4e 5.45 .
9 Cr 16i 31 B 4e 2.50 .
9 Cr 16i 32 B 4e 4.57 .
10 Cr 16i 11 Cr 16i 2.61 .
10 Cr 16i 12 Cr 16i 2.81 .
10 Cr 16i 13 Cr 16i 2.81 .
10 Cr 16i 14 Cr 16i 2.38 .
10 Cr 16i 15 Cr 16i 4.32 .
10 Cr 16i 16 Cr 16i 2.76 .
10 Cr 16i 17 Cr 2b 2.76 .
10 Cr 16i 18 Cr 2b 4.07 .
10 Cr 16i 19 Fe 2a 2.50 .
10 Cr 16i 20 Fe 2a 4.05 .
10 Cr 16i 21 B 8h 2.18 .
10 Cr 16i 22 B 8h 3.72 .
10 Cr 16i 23 B 8h 2.19 .
10 Cr 16i 24 B 8h 2.16 .
10 Cr 16i 25 B 8h 4.48 .
10 Cr 16i 26 B 8h 4.45 .
10 Cr 16i 27 B 8h 4.17 .
10 Cr 16i 28 B 8h 3.56 .
10 Cr 16i 29 B 4e 4.41 .
10 Cr 16i 30 B 4e 4.45 .
10 Cr 16i 31 B 4e 2.23 .
10 Cr 16i 32 B 4e 2.26 .
11 Cr 16i 12 Cr 16i 2.81 .
11 Cr 16i 13 Cr 16i 2.81 .
11 Cr 16i 14 Cr 16i 4.32 .
11 Cr 16i 15 Cr 16i 2.38 .
11 Cr 16i 16 Cr 16i 2.76 .
11 Cr 16i 17 Cr 2b 2.76 .
11 Cr 16i 18 Cr 2b 4.07 .
11 Cr 16i 19 Fe 2a 2.50 .
11 Cr 16i 20 Fe 2a 4.05 .
11 Cr 16i 21 B 8h 3.72 .
11 Cr 16i 22 B 8h 2.18 .
11 Cr 16i 23 B 8h 2.16 .
11 Cr 16i 24 B 8h 2.19 .
11 Cr 16i 25 B 8h 4.48 .
11 Cr 16i 26 B 8h 4.45 .
11 Cr 16i 27 B 8h 3.56 .
11 Cr 16i 28 B 8h 4.17 .
11 Cr 16i 29 B 4e 4.45 .
11 Cr 16i 30 B 4e 4.41 .
11 Cr 16i 31 B 4e 2.23 .
11 Cr 16i 32 B 4e 2.26 .
12 Cr 16i 13 Cr 16i 2.61 .
12 Cr 16i 14 Cr 16i 2.76 .
12 Cr 16i 15 Cr 16i 2.76 .
12 Cr 16i 16 Cr 16i 2.38 .
12 Cr 16i 17 Cr 2b 4.32 .
12 Cr 16i 18 Cr 2b 4.07 .
12 Cr 16i 19 Fe 2a 2.50 .
12 Cr 16i 20 Fe 2a 4.05 .
12 Cr 16i 21 B 8h 2.16 .
12 Cr 16i 22 B 8h 2.19 .
12 Cr 16i 23 B 8h 2.18 .
12 Cr 16i 24 B 8h 3.72 .
12 Cr 16i 25 B 8h 4.48 .
12 Cr 16i 26 B 8h 4.45 .
12 Cr 16i 27 B 8h 4.45 .
12 Cr 16i 28 B 8h 4.41 .
12 Cr 16i 29 B 4e 4.17 .
12 Cr 16i 30 B 4e 3.56 .
12 Cr 16i 31 B 4e 2.23 .
12 Cr 16i 32 B 4e 2.26 .
13 Cr 16i 14 Cr 16i 2.76 .
13 Cr 16i 15 Cr 16i 2.76 .
13 Cr 16i 16 Cr 16i 4.32 .
13 Cr 16i 17 Cr 2b 2.38 .
13 Cr 16i 18 Cr 2b 4.07 .
13 Cr 16i 19 Fe 2a 2.50 .
13 Cr 16i 20 Fe 2a 4.05 .
13 Cr 16i 21 B 8h 2.19 .
13 Cr 16i 22 B 8h 2.16 .
13 Cr 16i 23 B 8h 3.72 .
13 Cr 16i 24 B 8h 2.18 .
13 Cr 16i 25 B 8h 4.48 .
13 Cr 16i 26 B 8h 4.45 .
13 Cr 16i 27 B 8h 4.41 .
13 Cr 16i 28 B 8h 4.45 .
13 Cr 16i 29 B 4e 3.56 .
13 Cr 16i 30 B 4e 4.17 .
13 Cr 16i 31 B 4e 2.23 .
13 Cr 16i 32 B 4e 2.26 .
14 Cr 16i 15 Cr 16i 2.61 .
14 Cr 16i 16 Cr 16i 2.81 .
14 Cr 16i 17 Cr 2b 2.81 .
14 Cr 16i 18 Cr 2b 2.48 .
14 Cr 16i 19 Fe 2a 4.05 .
14 Cr 16i 20 Fe 2a 2.50 .
14 Cr 16i 21 B 8h 3.56 .
14 Cr 16i 22 B 8h 4.17 .
14 Cr 16i 23 B 8h 4.45 .
14 Cr 16i 24 B 8h 4.41 .
14 Cr 16i 25 B 8h 4.45 .
14 Cr 16i 26 B 8h 4.48 .
14 Cr 16i 27 B 8h 3.72 .
14 Cr 16i 28 B 8h 2.18 .
14 Cr 16i 29 B 4e 2.16 .
14 Cr 16i 30 B 4e 2.19 .
14 Cr 16i 31 B 4e 2.26 .
14 Cr 16i 32 B 4e 2.23 .
15 Cr 16i 16 Cr 16i 2.81 .
15 Cr 16i 17 Cr 2b 2.81 .
15 Cr 16i 18 Cr 2b 2.48 .
15 Cr 16i 19 Fe 2a 4.05 .
15 Cr 16i 20 Fe 2a 2.50 .
15 Cr 16i 21 B 8h 4.17 .
15 Cr 16i 22 B 8h 3.56 .
15 Cr 16i 23 B 8h 4.41 .
15 Cr 16i 24 B 8h 4.45 .
15 Cr 16i 25 B 8h 4.45 .
15 Cr 16i 26 B 8h 4.48 .
15 Cr 16i 27 B 8h 2.18 .
15 Cr 16i 28 B 8h 3.72 .
15 Cr 16i 29 B 4e 2.19 .
15 Cr 16i 30 B 4e 2.16 .
15 Cr 16i 31 B 4e 2.26 .
15 Cr 16i 32 B 4e 2.23 .
16 Cr 16i 17 Cr 2b 2.61 .
16 Cr 16i 18 Cr 2b 2.48 .
16 Cr 16i 19 Fe 2a 4.05 .
16 Cr 16i 20 Fe 2a 2.50 .
16 Cr 16i 21 B 8h 4.41 .
16 Cr 16i 22 B 8h 4.45 .
16 Cr 16i 23 B 8h 3.56 .
16 Cr 16i 24 B 8h 4.17 .
16 Cr 16i 25 B 8h 4.45 .
16 Cr 16i 26 B 8h 4.48 .
16 Cr 16i 27 B 8h 2.19 .
16 Cr 16i 28 B 8h 2.16 .
16 Cr 16i 29 B 4e 3.72 .
16 Cr 16i 30 B 4e 2.18 .
16 Cr 16i 31 B 4e 2.26 .
16 Cr 16i 32 B 4e 2.23 .
17 Cr 2b 18 Cr 2b 2.48 .
17 Cr 2b 19 Fe 2a 4.05 .
17 Cr 2b 20 Fe 2a 2.50 .
17 Cr 2b 21 B 8h 4.45 .
17 Cr 2b 22 B 8h 4.41 .
17 Cr 2b 23 B 8h 4.17 .
17 Cr 2b 24 B 8h 3.56 .
17 Cr 2b 25 B 8h 4.45 .
17 Cr 2b 26 B 8h 4.48 .
17 Cr 2b 27 B 8h 2.16 .
17 Cr 2b 28 B 8h 2.19 .
17 Cr 2b 29 B 4e 2.18 .
17 Cr 2b 30 B 4e 3.72 .
17 Cr 2b 31 B 4e 2.26 .
17 Cr 2b 32 B 4e 2.23 .
18 Cr 2b 19 Fe 2a 5.02 .
18 Cr 2b 20 Fe 2a 3.81 .
18 Cr 2b 21 B 8h 5.45 .
18 Cr 2b 22 B 8h 5.45 .
18 Cr 2b 23 B 8h 5.45 .
18 Cr 2b 24 B 8h 5.45 .
18 Cr 2b 25 B 8h 2.50 .
18 Cr 2b 26 B 8h 4.57 .
18 Cr 2b 27 B 8h 2.17 .
18 Cr 2b 28 B 8h 2.17 .
18 Cr 2b 29 B 4e 2.17 .
18 Cr 2b 30 B 4e 2.17 .
18 Cr 2b 31 B 4e 4.57 .
18 Cr 2b 32 B 4e 2.50 .
19 Fe 2a 20 Fe 2a 6.30 .
19 Fe 2a 21 B 8h 2.12 .
19 Fe 2a 22 B 8h 2.12 .
19 Fe 2a 23 B 8h 2.12 .
19 Fe 2a 24 B 8h 2.12 .
19 Fe 2a 25 B 8h 2.52 .
19 Fe 2a 26 B 8h 4.55 .
19 Fe 2a 27 B 8h 5.47 .
19 Fe 2a 28 B 8h 5.47 .
19 Fe 2a 29 B 4e 5.47 .
19 Fe 2a 30 B 4e 5.47 .
19 Fe 2a 31 B 4e 4.55 .
19 Fe 2a 32 B 4e 2.52 .
20 Fe 2a 21 B 8h 5.47 .
20 Fe 2a 22 B 8h 5.47 .
20 Fe 2a 23 B 8h 5.47 .
20 Fe 2a 24 B 8h 5.47 .
20 Fe 2a 25 B 8h 4.55 .
20 Fe 2a 26 B 8h 2.52 .
20 Fe 2a 27 B 8h 2.12 .
20 Fe 2a 28 B 8h 2.12 .
20 Fe 2a 29 B 4e 2.12 .
20 Fe 2a 30 B 4e 2.12 .
20 Fe 2a 31 B 4e 2.52 .
20 Fe 2a 32 B 4e 4.55 .
21 B 8h 22 B 8h 1.82 .
21 B 8h 23 B 8h 3.00 .
21 B 8h 24 B 8h 3.00 .
21 B 8h 25 B 8h 3.29 .
21 B 8h 26 B 8h 3.31 .
21 B 8h 27 B 8h 6.30 .
21 B 8h 28 B 8h 5.40 .
21 B 8h 29 B 4e 5.18 .
21 B 8h 30 B 4e 5.18 .
21 B 8h 31 B 4e 3.31 .
21 B 8h 32 B 4e 3.29 .
22 B 8h 23 B 8h 3.00 .
22 B 8h 24 B 8h 3.00 .
22 B 8h 25 B 8h 3.29 .
22 B 8h 26 B 8h 3.31 .
22 B 8h 27 B 8h 5.40 .
22 B 8h 28 B 8h 6.30 .
22 B 8h 29 B 4e 5.18 .
22 B 8h 30 B 4e 5.18 .
22 B 8h 31 B 4e 3.31 .
22 B 8h 32 B 4e 3.29 .
23 B 8h 24 B 8h 1.82 .
23 B 8h 25 B 8h 3.29 .
23 B 8h 26 B 8h 3.31 .
23 B 8h 27 B 8h 5.18 .
23 B 8h 28 B 8h 5.18 .
23 B 8h 29 B 4e 6.30 .
23 B 8h 30 B 4e 5.40 .
23 B 8h 31 B 4e 3.31 .
23 B 8h 32 B 4e 3.29 .
24 B 8h 25 B 8h 3.29 .
24 B 8h 26 B 8h 3.31 .
24 B 8h 27 B 8h 5.18 .
24 B 8h 28 B 8h 5.18 .
24 B 8h 29 B 4e 5.40 .
24 B 8h 30 B 4e 6.30 .
24 B 8h 31 B 4e 3.31 .
24 B 8h 32 B 4e 3.29 .
25 B 8h 26 B 8h 3.81 .
25 B 8h 27 B 8h 3.31 .
25 B 8h 28 B 8h 3.31 .
25 B 8h 29 B 4e 3.31 .
25 B 8h 30 B 4e 3.31 .
25 B 8h 31 B 4e 6.30 .
25 B 8h 32 B 4e 4.99 .
26 B 8h 27 B 8h 3.29 .
26 B 8h 28 B 8h 3.29 .
26 B 8h 29 B 4e 3.29 .
26 B 8h 30 B 4e 3.29 .
26 B 8h 31 B 4e 4.99 .
26 B 8h 32 B 4e 6.30 .
27 B 8h 28 B 8h 1.82 .
27 B 8h 29 B 4e 3.00 .
27 B 8h 30 B 4e 3.00 .
27 B 8h 31 B 4e 3.29 .
27 B 8h 32 B 4e 3.31 .
28 B 8h 29 B 4e 3.00 .
28 B 8h 30 B 4e 3.00 .
28 B 8h 31 B 4e 3.29 .
28 B 8h 32 B 4e 3.31 .
29 B 4e 30 B 4e 1.82 .
29 B 4e 31 B 4e 3.29 .
29 B 4e 32 B 4e 3.31 .
30 B 4e 31 B 4e 3.29 .
30 B 4e 32 B 4e 3.31 .
31 B 4e 32 B 4e 3.81 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1226337
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