Material:

Zr(GaFe)6

ID:

MMD-2103

Explore database:

Compounds with the same formula: Zr(GaFe)6 (1 entry found)
Compounds with the same elements: Zr-Ga-Fe (2 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

orthorhombic

Space group number

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Zr(GaFe)6

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.9900

b (Å)

8.4245

c (Å)

8.5973

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

361.421

Density (g/cm3)

7.761

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-298.8 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: Zr(GaFe)6

1 entry found

Compounds with the same elements: Zr-Ga-Fe

2 entries found

Binary compounds in Zr-Ga system

No entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Ga-Fe system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.81 μB/cell

Averaged magnetic moment

0.84 μB/atom

Magnetic polarization, Js = μ0Ms

0.70 T (= 557.0 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 2a 0.000000 0.000000 0.000000 -0.10 . .
2 Zr 2a 0.500000 0.500000 0.500000 -0.10 . .
3 Ga 4i 0.000000 0.000000 0.340764 -0.05 . .
4 Ga 4i 0.000000 0.000000 0.659236 -0.05 . .
5 Ga 4i 0.500000 0.500000 0.840764 -0.05 . .
6 Ga 4i 0.500000 0.500000 0.159236 -0.05 . .
7 Ga 4g 0.000000 0.331714 0.000000 -0.03 . .
8 Ga 4g 0.000000 0.668286 0.000000 -0.03 . .
9 Ga 4g 0.500000 0.831714 0.500000 -0.03 . .
10 Ga 4g 0.500000 0.168286 0.500000 -0.03 . .
11 Ga 4j 0.000000 0.500000 0.326314 -0.05 . .
12 Ga 4j 0.000000 0.500000 0.673686 -0.05 . .
13 Ga 4j 0.500000 0.000000 0.826314 -0.05 . .
14 Ga 4j 0.500000 0.000000 0.173686 -0.05 . .
15 Fe 8k 0.250000 0.250000 0.250000 1.91 . .
16 Fe 8k 0.750000 0.750000 0.750000 1.91 . .
17 Fe 8k 0.750000 0.750000 0.250000 1.91 . .
18 Fe 8k 0.250000 0.250000 0.750000 1.91 . .
19 Fe 8k 0.250000 0.750000 0.750000 1.91 . .
20 Fe 8k 0.750000 0.250000 0.250000 1.91 . .
21 Fe 8k 0.750000 0.250000 0.750000 1.91 . .
22 Fe 8k 0.250000 0.750000 0.250000 1.91 . .
23 Fe 4h 0.000000 0.254929 0.500000 1.91 . .
24 Fe 4h 0.000000 0.745071 0.500000 1.91 . .
25 Fe 4h 0.500000 0.754929 0.000000 1.91 . .
26 Fe 4h 0.500000 0.245071 0.000000 1.91 . .
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 2a 2 Zr 2a 6.52 .
1 Zr 2a 3 Ga 4i 2.93 .
1 Zr 2a 4 Ga 4i 2.93 .
1 Zr 2a 5 Ga 4i 5.08 .
1 Zr 2a 6 Ga 4i 5.08 .
1 Zr 2a 7 Ga 4g 2.79 .
1 Zr 2a 8 Ga 4g 2.79 .
1 Zr 2a 9 Ga 4g 5.17 .
1 Zr 2a 10 Ga 4g 5.17 .
1 Zr 2a 11 Ga 4j 5.06 .
1 Zr 2a 12 Ga 4j 5.06 .
1 Zr 2a 13 Ga 4j 2.91 .
1 Zr 2a 14 Ga 4j 2.91 .
1 Zr 2a 15 Fe 8k 3.26 .
1 Zr 2a 16 Fe 8k 3.26 .
1 Zr 2a 17 Fe 8k 3.26 .
1 Zr 2a 18 Fe 8k 3.26 .
1 Zr 2a 19 Fe 8k 3.26 .
1 Zr 2a 20 Fe 8k 3.26 .
1 Zr 2a 21 Fe 8k 3.26 .
1 Zr 2a 22 Fe 8k 3.26 .
1 Zr 2a 23 Fe 4h 4.81 .
1 Zr 2a 24 Fe 4h 4.81 .
1 Zr 2a 25 Fe 4h 3.24 .
1 Zr 2a 26 Fe 4h 3.24 .
2 Zr 2a 3 Ga 4i 5.08 .
2 Zr 2a 4 Ga 4i 5.08 .
2 Zr 2a 5 Ga 4i 2.93 .
2 Zr 2a 6 Ga 4i 2.93 .
2 Zr 2a 7 Ga 4g 5.17 .
2 Zr 2a 8 Ga 4g 5.17 .
2 Zr 2a 9 Ga 4g 2.79 .
2 Zr 2a 10 Ga 4g 2.79 .
2 Zr 2a 11 Ga 4j 2.91 .
2 Zr 2a 12 Ga 4j 2.91 .
2 Zr 2a 13 Ga 4j 5.06 .
2 Zr 2a 14 Ga 4j 5.06 .
2 Zr 2a 15 Fe 8k 3.26 .
2 Zr 2a 16 Fe 8k 3.26 .
2 Zr 2a 17 Fe 8k 3.26 .
2 Zr 2a 18 Fe 8k 3.26 .
2 Zr 2a 19 Fe 8k 3.26 .
2 Zr 2a 20 Fe 8k 3.26 .
2 Zr 2a 21 Fe 8k 3.26 .
2 Zr 2a 22 Fe 8k 3.26 .
2 Zr 2a 23 Fe 4h 3.24 .
2 Zr 2a 24 Fe 4h 3.24 .
2 Zr 2a 25 Fe 4h 4.81 .
2 Zr 2a 26 Fe 4h 4.81 .
3 Ga 4i 4 Ga 4i 2.74 .
3 Ga 4i 5 Ga 4i 6.52 .
3 Ga 4i 6 Ga 4i 5.14 .
3 Ga 4i 7 Ga 4g 4.05 .
3 Ga 4i 8 Ga 4g 4.05 .
3 Ga 4i 9 Ga 4g 3.18 .
3 Ga 4i 10 Ga 4g 3.18 .
3 Ga 4i 11 Ga 4j 4.21 .
3 Ga 4i 12 Ga 4j 5.09 .
3 Ga 4i 13 Ga 4j 4.86 .
3 Ga 4i 14 Ga 4j 2.88 .
3 Ga 4i 15 Fe 8k 2.57 .
3 Ga 4i 16 Fe 8k 4.29 .
3 Ga 4i 17 Fe 8k 2.57 .
3 Ga 4i 18 Fe 8k 4.29 .
3 Ga 4i 19 Fe 8k 4.29 .
3 Ga 4i 20 Fe 8k 2.57 .
3 Ga 4i 21 Fe 8k 4.29 .
3 Ga 4i 22 Fe 8k 2.57 .
3 Ga 4i 23 Fe 4h 2.55 .
3 Ga 4i 24 Fe 4h 2.55 .
3 Ga 4i 25 Fe 4h 4.37 .
3 Ga 4i 26 Fe 4h 4.37 .
4 Ga 4i 5 Ga 4i 5.14 .
4 Ga 4i 6 Ga 4i 6.52 .
4 Ga 4i 7 Ga 4g 4.05 .
4 Ga 4i 8 Ga 4g 4.05 .
4 Ga 4i 9 Ga 4g 3.18 .
4 Ga 4i 10 Ga 4g 3.18 .
4 Ga 4i 11 Ga 4j 5.09 .
4 Ga 4i 12 Ga 4j 4.21 .
4 Ga 4i 13 Ga 4j 2.88 .
4 Ga 4i 14 Ga 4j 4.86 .
4 Ga 4i 15 Fe 8k 4.29 .
4 Ga 4i 16 Fe 8k 2.57 .
4 Ga 4i 17 Fe 8k 4.29 .
4 Ga 4i 18 Fe 8k 2.57 .
4 Ga 4i 19 Fe 8k 2.57 .
4 Ga 4i 20 Fe 8k 4.29 .
4 Ga 4i 21 Fe 8k 2.57 .
4 Ga 4i 22 Fe 8k 4.29 .
4 Ga 4i 23 Fe 4h 2.55 .
4 Ga 4i 24 Fe 4h 2.55 .
4 Ga 4i 25 Fe 4h 4.37 .
4 Ga 4i 26 Fe 4h 4.37 .
5 Ga 4i 6 Ga 4i 2.74 .
5 Ga 4i 7 Ga 4g 3.18 .
5 Ga 4i 8 Ga 4g 3.18 .
5 Ga 4i 9 Ga 4g 4.05 .
5 Ga 4i 10 Ga 4g 4.05 .
5 Ga 4i 11 Ga 4j 4.86 .
5 Ga 4i 12 Ga 4j 2.88 .
5 Ga 4i 13 Ga 4j 4.21 .
5 Ga 4i 14 Ga 4j 5.09 .
5 Ga 4i 15 Fe 8k 4.29 .
5 Ga 4i 16 Fe 8k 2.57 .
5 Ga 4i 17 Fe 8k 4.29 .
5 Ga 4i 18 Fe 8k 2.57 .
5 Ga 4i 19 Fe 8k 2.57 .
5 Ga 4i 20 Fe 8k 4.29 .
5 Ga 4i 21 Fe 8k 2.57 .
5 Ga 4i 22 Fe 8k 4.29 .
5 Ga 4i 23 Fe 4h 4.37 .
5 Ga 4i 24 Fe 4h 4.37 .
5 Ga 4i 25 Fe 4h 2.55 .
5 Ga 4i 26 Fe 4h 2.55 .
6 Ga 4i 7 Ga 4g 3.18 .
6 Ga 4i 8 Ga 4g 3.18 .
6 Ga 4i 9 Ga 4g 4.05 .
6 Ga 4i 10 Ga 4g 4.05 .
6 Ga 4i 11 Ga 4j 2.88 .
6 Ga 4i 12 Ga 4j 4.86 .
6 Ga 4i 13 Ga 4j 5.09 .
6 Ga 4i 14 Ga 4j 4.21 .
6 Ga 4i 15 Fe 8k 2.57 .
6 Ga 4i 16 Fe 8k 4.29 .
6 Ga 4i 17 Fe 8k 2.57 .
6 Ga 4i 18 Fe 8k 4.29 .
6 Ga 4i 19 Fe 8k 4.29 .
6 Ga 4i 20 Fe 8k 2.57 .
6 Ga 4i 21 Fe 8k 4.29 .
6 Ga 4i 22 Fe 8k 2.57 .
6 Ga 4i 23 Fe 4h 4.37 .
6 Ga 4i 24 Fe 4h 4.37 .
6 Ga 4i 25 Fe 4h 2.55 .
6 Ga 4i 26 Fe 4h 2.55 .
7 Ga 4g 8 Ga 4g 2.84 .
7 Ga 4g 9 Ga 4g 6.52 .
7 Ga 4g 10 Ga 4g 5.16 .
7 Ga 4g 11 Ga 4j 3.14 .
7 Ga 4g 12 Ga 4j 3.14 .
7 Ga 4g 13 Ga 4j 4.03 .
7 Ga 4g 14 Ga 4j 4.03 .
7 Ga 4g 15 Fe 8k 2.58 .
7 Ga 4g 16 Fe 8k 4.31 .
7 Ga 4g 17 Fe 8k 4.31 .
7 Ga 4g 18 Fe 8k 2.58 .
7 Ga 4g 19 Fe 8k 4.31 .
7 Ga 4g 20 Fe 8k 2.58 .
7 Ga 4g 21 Fe 8k 2.58 .
7 Ga 4g 22 Fe 8k 4.31 .
7 Ga 4g 23 Fe 4h 4.35 .
7 Ga 4g 24 Fe 4h 5.53 .
7 Ga 4g 25 Fe 4h 4.35 .
7 Ga 4g 26 Fe 4h 2.60 .
8 Ga 4g 9 Ga 4g 5.16 .
8 Ga 4g 10 Ga 4g 6.52 .
8 Ga 4g 11 Ga 4j 3.14 .
8 Ga 4g 12 Ga 4j 3.14 .
8 Ga 4g 13 Ga 4j 4.03 .
8 Ga 4g 14 Ga 4j 4.03 .
8 Ga 4g 15 Fe 8k 4.31 .
8 Ga 4g 16 Fe 8k 2.58 .
8 Ga 4g 17 Fe 8k 2.58 .
8 Ga 4g 18 Fe 8k 4.31 .
8 Ga 4g 19 Fe 8k 2.58 .
8 Ga 4g 20 Fe 8k 4.31 .
8 Ga 4g 21 Fe 8k 4.31 .
8 Ga 4g 22 Fe 8k 2.58 .
8 Ga 4g 23 Fe 4h 5.53 .
8 Ga 4g 24 Fe 4h 4.35 .
8 Ga 4g 25 Fe 4h 2.60 .
8 Ga 4g 26 Fe 4h 4.35 .
9 Ga 4g 10 Ga 4g 2.84 .
9 Ga 4g 11 Ga 4j 4.03 .
9 Ga 4g 12 Ga 4j 4.03 .
9 Ga 4g 13 Ga 4j 3.14 .
9 Ga 4g 14 Ga 4j 3.14 .
9 Ga 4g 15 Fe 8k 4.31 .
9 Ga 4g 16 Fe 8k 2.58 .
9 Ga 4g 17 Fe 8k 2.58 .
9 Ga 4g 18 Fe 8k 4.31 .
9 Ga 4g 19 Fe 8k 2.58 .
9 Ga 4g 20 Fe 8k 4.31 .
9 Ga 4g 21 Fe 8k 4.31 .
9 Ga 4g 22 Fe 8k 2.58 .
9 Ga 4g 23 Fe 4h 4.35 .
9 Ga 4g 24 Fe 4h 2.60 .
9 Ga 4g 25 Fe 4h 4.35 .
9 Ga 4g 26 Fe 4h 5.53 .
10 Ga 4g 11 Ga 4j 4.03 .
10 Ga 4g 12 Ga 4j 4.03 .
10 Ga 4g 13 Ga 4j 3.14 .
10 Ga 4g 14 Ga 4j 3.14 .
10 Ga 4g 15 Fe 8k 2.58 .
10 Ga 4g 16 Fe 8k 4.31 .
10 Ga 4g 17 Fe 8k 4.31 .
10 Ga 4g 18 Fe 8k 2.58 .
10 Ga 4g 19 Fe 8k 4.31 .
10 Ga 4g 20 Fe 8k 2.58 .
10 Ga 4g 21 Fe 8k 2.58 .
10 Ga 4g 22 Fe 8k 4.31 .
10 Ga 4g 23 Fe 4h 2.60 .
10 Ga 4g 24 Fe 4h 4.35 .
10 Ga 4g 25 Fe 4h 5.53 .
10 Ga 4g 26 Fe 4h 4.35 .
11 Ga 4j 12 Ga 4j 2.99 .
11 Ga 4j 13 Ga 4j 6.52 .
11 Ga 4j 14 Ga 4j 5.07 .
11 Ga 4j 15 Fe 8k 2.53 .
11 Ga 4j 16 Fe 8k 4.39 .
11 Ga 4j 17 Fe 8k 2.53 .
11 Ga 4j 18 Fe 8k 4.39 .
11 Ga 4j 19 Fe 8k 4.39 .
11 Ga 4j 20 Fe 8k 2.53 .
11 Ga 4j 21 Fe 8k 4.39 .
11 Ga 4j 22 Fe 8k 2.53 .
11 Ga 4j 23 Fe 4h 2.55 .
11 Ga 4j 24 Fe 4h 2.55 .
11 Ga 4j 25 Fe 4h 4.33 .
11 Ga 4j 26 Fe 4h 4.33 .
12 Ga 4j 13 Ga 4j 5.07 .
12 Ga 4j 14 Ga 4j 6.52 .
12 Ga 4j 15 Fe 8k 4.39 .
12 Ga 4j 16 Fe 8k 2.53 .
12 Ga 4j 17 Fe 8k 4.39 .
12 Ga 4j 18 Fe 8k 2.53 .
12 Ga 4j 19 Fe 8k 2.53 .
12 Ga 4j 20 Fe 8k 4.39 .
12 Ga 4j 21 Fe 8k 2.53 .
12 Ga 4j 22 Fe 8k 4.39 .
12 Ga 4j 23 Fe 4h 2.55 .
12 Ga 4j 24 Fe 4h 2.55 .
12 Ga 4j 25 Fe 4h 4.33 .
12 Ga 4j 26 Fe 4h 4.33 .
13 Ga 4j 14 Ga 4j 2.99 .
13 Ga 4j 15 Fe 8k 4.39 .
13 Ga 4j 16 Fe 8k 2.53 .
13 Ga 4j 17 Fe 8k 4.39 .
13 Ga 4j 18 Fe 8k 2.53 .
13 Ga 4j 19 Fe 8k 2.53 .
13 Ga 4j 20 Fe 8k 4.39 .
13 Ga 4j 21 Fe 8k 2.53 .
13 Ga 4j 22 Fe 8k 4.39 .
13 Ga 4j 23 Fe 4h 4.33 .
13 Ga 4j 24 Fe 4h 4.33 .
13 Ga 4j 25 Fe 4h 2.55 .
13 Ga 4j 26 Fe 4h 2.55 .
14 Ga 4j 15 Fe 8k 2.53 .
14 Ga 4j 16 Fe 8k 4.39 .
14 Ga 4j 17 Fe 8k 2.53 .
14 Ga 4j 18 Fe 8k 4.39 .
14 Ga 4j 19 Fe 8k 4.39 .
14 Ga 4j 20 Fe 8k 2.53 .
14 Ga 4j 21 Fe 8k 4.39 .
14 Ga 4j 22 Fe 8k 2.53 .
14 Ga 4j 23 Fe 4h 4.33 .
14 Ga 4j 24 Fe 4h 4.33 .
14 Ga 4j 25 Fe 4h 2.55 .
14 Ga 4j 26 Fe 4h 2.55 .
15 Fe 8k 16 Fe 8k 6.52 .
15 Fe 8k 17 Fe 8k 4.90 .
15 Fe 8k 18 Fe 8k 4.30 .
15 Fe 8k 19 Fe 8k 6.02 .
15 Fe 8k 20 Fe 8k 2.50 .
15 Fe 8k 21 Fe 8k 4.97 .
15 Fe 8k 22 Fe 8k 4.21 .
15 Fe 8k 23 Fe 4h 2.49 .
15 Fe 8k 24 Fe 4h 4.85 .
15 Fe 8k 25 Fe 4h 4.85 .
15 Fe 8k 26 Fe 4h 2.49 .
16 Fe 8k 17 Fe 8k 4.30 .
16 Fe 8k 18 Fe 8k 4.90 .
16 Fe 8k 19 Fe 8k 2.50 .
16 Fe 8k 20 Fe 8k 6.02 .
16 Fe 8k 21 Fe 8k 4.21 .
16 Fe 8k 22 Fe 8k 4.97 .
16 Fe 8k 23 Fe 4h 4.85 .
16 Fe 8k 24 Fe 4h 2.49 .
16 Fe 8k 25 Fe 4h 2.49 .
16 Fe 8k 26 Fe 4h 4.85 .
17 Fe 8k 18 Fe 8k 6.52 .
17 Fe 8k 19 Fe 8k 4.97 .
17 Fe 8k 20 Fe 8k 4.21 .
17 Fe 8k 21 Fe 8k 6.02 .
17 Fe 8k 22 Fe 8k 2.50 .
17 Fe 8k 23 Fe 4h 4.85 .
17 Fe 8k 24 Fe 4h 2.49 .
17 Fe 8k 25 Fe 4h 2.49 .
17 Fe 8k 26 Fe 4h 4.85 .
18 Fe 8k 19 Fe 8k 4.21 .
18 Fe 8k 20 Fe 8k 4.97 .
18 Fe 8k 21 Fe 8k 2.50 .
18 Fe 8k 22 Fe 8k 6.02 .
18 Fe 8k 23 Fe 4h 2.49 .
18 Fe 8k 24 Fe 4h 4.85 .
18 Fe 8k 25 Fe 4h 4.85 .
18 Fe 8k 26 Fe 4h 2.49 .
19 Fe 8k 20 Fe 8k 6.52 .
19 Fe 8k 21 Fe 8k 4.90 .
19 Fe 8k 22 Fe 8k 4.30 .
19 Fe 8k 23 Fe 4h 4.85 .
19 Fe 8k 24 Fe 4h 2.49 .
19 Fe 8k 25 Fe 4h 2.49 .
19 Fe 8k 26 Fe 4h 4.85 .
20 Fe 8k 21 Fe 8k 4.30 .
20 Fe 8k 22 Fe 8k 4.90 .
20 Fe 8k 23 Fe 4h 2.49 .
20 Fe 8k 24 Fe 4h 4.85 .
20 Fe 8k 25 Fe 4h 4.85 .
20 Fe 8k 26 Fe 4h 2.49 .
21 Fe 8k 22 Fe 8k 6.52 .
21 Fe 8k 23 Fe 4h 2.49 .
21 Fe 8k 24 Fe 4h 4.85 .
21 Fe 8k 25 Fe 4h 4.85 .
21 Fe 8k 26 Fe 4h 2.49 .
22 Fe 8k 23 Fe 4h 4.85 .
22 Fe 8k 24 Fe 4h 2.49 .
22 Fe 8k 25 Fe 4h 2.49 .
22 Fe 8k 26 Fe 4h 4.85 .
23 Fe 4h 24 Fe 4h 4.13 .
23 Fe 4h 25 Fe 4h 6.52 .
23 Fe 4h 26 Fe 4h 4.97 .
24 Fe 4h 25 Fe 4h 4.97 .
24 Fe 4h 26 Fe 4h 6.52 .
25 Fe 4h 26 Fe 4h 4.13 .
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-1103910
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