Material:

Zr2CrFe3

ID:

MMD-2179

Explore database:

Compounds with the same formula: Zr2CrFe3 (2 entries found)
Compounds with the same elements: Zr-Cr-Fe (4 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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Zr2CrFe3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

8.2526

b (Å)

4.9247

c (Å)

8.6676

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

352.264

Density (g/cm3)

7.580

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-213.2 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: Zr2CrFe3

2 entries found

Compounds with the same elements: Zr-Cr-Fe

4 entries found

Binary compounds in Zr-Cr system

3 entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Cr-Fe system

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.45 μB/cell

Averaged magnetic moment

0.69 μB/atom

Magnetic polarization, Js = μ0Ms

0.54 T (= 429.7 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 Zr 4c 0.500000 0.165592 0.189451 -0.19 . .
2 Zr 4c 0.000000 0.333276 0.314816 -0.29 . .
3 Zr 4c 0.000000 0.333276 0.685184 -0.29 . .
4 Zr 4c 0.500000 0.165592 0.810549 -0.19 . .
5 Zr 4c 0.000000 0.665592 0.189451 -0.19 . .
6 Zr 4c 0.500000 0.833276 0.314816 -0.29 . .
7 Zr 4c 0.500000 0.833276 0.685184 -0.29 . .
8 Zr 4c 0.000000 0.665592 0.810549 -0.19 . .
9 Cr 4d 0.245328 0.416104 0.000000 0.12 . .
10 Cr 4d 0.754672 0.416104 0.000000 0.12 . .
11 Cr 4d 0.745328 0.916104 0.000000 0.12 . .
12 Cr 4d 0.254672 0.916104 0.000000 0.12 . .
13 Fe 2a 0.000000 0.169351 0.000000 0.99 . .
14 Fe 2a 0.250201 0.083098 0.500000 1.90 . .
15 Fe 4e 0.749799 0.083098 0.500000 1.90 . .
16 Fe 4e 0.500000 0.333445 0.500000 1.84 . .
17 Fe 4e 0.000000 0.000579 0.248438 1.58 . .
18 Fe 4e 0.000000 0.000579 0.751562 1.58 . .
19 Fe 2b 0.500000 0.669351 0.000000 0.99 . .
20 Fe 2b 0.750201 0.583098 0.500000 1.90 . .
21 Fe 4c 0.249799 0.583098 0.500000 1.90 . .
22 Fe 4c 0.000000 0.833445 0.500000 1.84 . .
23 Fe 4c 0.500000 0.500579 0.248438 1.58 . .
24 Fe 4c 0.500000 0.500579 0.751562 1.58 . .
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 4c 2 Zr 4c 4.35 .
1 Zr 4c 3 Zr 4c 6.01 .
1 Zr 4c 4 Zr 4c 3.28 .
1 Zr 4c 5 Zr 4c 4.81 .
1 Zr 4c 6 Zr 4c 1.96 .
1 Zr 4c 7 Zr 4c 4.60 .
1 Zr 4c 8 Zr 4c 5.82 .
1 Zr 4c 9 Cr 4d 2.94 .
1 Zr 4c 10 Cr 4d 2.94 .
1 Zr 4c 11 Cr 4d 2.88 .
1 Zr 4c 12 Cr 4d 2.88 .
1 Zr 4c 13 Fe 2a 4.44 .
1 Zr 4c 14 Fe 2a 3.41 .
1 Zr 4c 15 Fe 4e 3.41 .
1 Zr 4c 16 Fe 4e 2.82 .
1 Zr 4c 17 Fe 4e 4.24 .
1 Zr 4c 18 Fe 4e 5.67 .
1 Zr 4c 19 Fe 2b 2.94 .
1 Zr 4c 20 Fe 2b 3.97 .
1 Zr 4c 21 Fe 4c 3.97 .
1 Zr 4c 22 Fe 4c 5.19 .
1 Zr 4c 23 Fe 4c 1.73 .
1 Zr 4c 24 Fe 4c 4.14 .
2 Zr 4c 3 Zr 4c 3.21 .
2 Zr 4c 4 Zr 4c 6.01 .
2 Zr 4c 5 Zr 4c 1.96 .
2 Zr 4c 6 Zr 4c 4.81 .
2 Zr 4c 7 Zr 4c 5.78 .
2 Zr 4c 8 Zr 4c 4.60 .
2 Zr 4c 9 Cr 4d 3.42 .
2 Zr 4c 10 Cr 4d 3.42 .
2 Zr 4c 11 Cr 4d 4.01 .
2 Zr 4c 12 Cr 4d 4.01 .
2 Zr 4c 13 Fe 2a 2.85 .
2 Zr 4c 14 Fe 2a 2.89 .
2 Zr 4c 15 Fe 4e 2.89 .
2 Zr 4c 16 Fe 4e 4.43 .
2 Zr 4c 17 Fe 4e 1.74 .
2 Zr 4c 18 Fe 4e 4.12 .
2 Zr 4c 19 Fe 2b 5.22 .
2 Zr 4c 20 Fe 2b 2.89 .
2 Zr 4c 21 Fe 4c 2.89 .
2 Zr 4c 22 Fe 4c 2.94 .
2 Zr 4c 23 Fe 4c 4.25 .
2 Zr 4c 24 Fe 4c 5.66 .
3 Zr 4c 4 Zr 4c 4.35 .
3 Zr 4c 5 Zr 4c 4.60 .
3 Zr 4c 6 Zr 4c 5.78 .
3 Zr 4c 7 Zr 4c 4.81 .
3 Zr 4c 8 Zr 4c 1.96 .
3 Zr 4c 9 Cr 4d 3.42 .
3 Zr 4c 10 Cr 4d 3.42 .
3 Zr 4c 11 Cr 4d 4.01 .
3 Zr 4c 12 Cr 4d 4.01 .
3 Zr 4c 13 Fe 2a 2.85 .
3 Zr 4c 14 Fe 2a 2.89 .
3 Zr 4c 15 Fe 4e 2.89 .
3 Zr 4c 16 Fe 4e 4.43 .
3 Zr 4c 17 Fe 4e 4.12 .
3 Zr 4c 18 Fe 4e 1.74 .
3 Zr 4c 19 Fe 2b 5.22 .
3 Zr 4c 20 Fe 2b 2.89 .
3 Zr 4c 21 Fe 4c 2.89 .
3 Zr 4c 22 Fe 4c 2.94 .
3 Zr 4c 23 Fe 4c 5.66 .
3 Zr 4c 24 Fe 4c 4.25 .
4 Zr 4c 5 Zr 4c 5.82 .
4 Zr 4c 6 Zr 4c 4.60 .
4 Zr 4c 7 Zr 4c 1.96 .
4 Zr 4c 8 Zr 4c 4.81 .
4 Zr 4c 9 Cr 4d 2.94 .
4 Zr 4c 10 Cr 4d 2.94 .
4 Zr 4c 11 Cr 4d 2.88 .
4 Zr 4c 12 Cr 4d 2.88 .
4 Zr 4c 13 Fe 2a 4.44 .
4 Zr 4c 14 Fe 2a 3.41 .
4 Zr 4c 15 Fe 4e 3.41 .
4 Zr 4c 16 Fe 4e 2.82 .
4 Zr 4c 17 Fe 4e 5.67 .
4 Zr 4c 18 Fe 4e 4.24 .
4 Zr 4c 19 Fe 2b 2.94 .
4 Zr 4c 20 Fe 2b 3.97 .
4 Zr 4c 21 Fe 4c 3.97 .
4 Zr 4c 22 Fe 4c 5.19 .
4 Zr 4c 23 Fe 4c 4.14 .
4 Zr 4c 24 Fe 4c 1.73 .
5 Zr 4c 6 Zr 4c 4.35 .
5 Zr 4c 7 Zr 4c 6.01 .
5 Zr 4c 8 Zr 4c 3.28 .
5 Zr 4c 9 Cr 4d 2.88 .
5 Zr 4c 10 Cr 4d 2.88 .
5 Zr 4c 11 Cr 4d 2.94 .
5 Zr 4c 12 Cr 4d 2.94 .
5 Zr 4c 13 Fe 2a 2.94 .
5 Zr 4c 14 Fe 2a 3.97 .
5 Zr 4c 15 Fe 4e 3.97 .
5 Zr 4c 16 Fe 4e 5.19 .
5 Zr 4c 17 Fe 4e 1.73 .
5 Zr 4c 18 Fe 4e 4.14 .
5 Zr 4c 19 Fe 2b 4.44 .
5 Zr 4c 20 Fe 2b 3.41 .
5 Zr 4c 21 Fe 4c 3.41 .
5 Zr 4c 22 Fe 4c 2.82 .
5 Zr 4c 23 Fe 4c 4.24 .
5 Zr 4c 24 Fe 4c 5.67 .
6 Zr 4c 7 Zr 4c 3.21 .
6 Zr 4c 8 Zr 4c 6.01 .
6 Zr 4c 9 Cr 4d 4.01 .
6 Zr 4c 10 Cr 4d 4.01 .
6 Zr 4c 11 Cr 4d 3.42 .
6 Zr 4c 12 Cr 4d 3.42 .
6 Zr 4c 13 Fe 2a 5.22 .
6 Zr 4c 14 Fe 2a 2.89 .
6 Zr 4c 15 Fe 4e 2.89 .
6 Zr 4c 16 Fe 4e 2.94 .
6 Zr 4c 17 Fe 4e 4.25 .
6 Zr 4c 18 Fe 4e 5.66 .
6 Zr 4c 19 Fe 2b 2.85 .
6 Zr 4c 20 Fe 2b 2.89 .
6 Zr 4c 21 Fe 4c 2.89 .
6 Zr 4c 22 Fe 4c 4.43 .
6 Zr 4c 23 Fe 4c 1.74 .
6 Zr 4c 24 Fe 4c 4.12 .
7 Zr 4c 8 Zr 4c 4.35 .
7 Zr 4c 9 Cr 4d 4.01 .
7 Zr 4c 10 Cr 4d 4.01 .
7 Zr 4c 11 Cr 4d 3.42 .
7 Zr 4c 12 Cr 4d 3.42 .
7 Zr 4c 13 Fe 2a 5.22 .
7 Zr 4c 14 Fe 2a 2.89 .
7 Zr 4c 15 Fe 4e 2.89 .
7 Zr 4c 16 Fe 4e 2.94 .
7 Zr 4c 17 Fe 4e 5.66 .
7 Zr 4c 18 Fe 4e 4.25 .
7 Zr 4c 19 Fe 2b 2.85 .
7 Zr 4c 20 Fe 2b 2.89 .
7 Zr 4c 21 Fe 4c 2.89 .
7 Zr 4c 22 Fe 4c 4.43 .
7 Zr 4c 23 Fe 4c 4.12 .
7 Zr 4c 24 Fe 4c 1.74 .
8 Zr 4c 9 Cr 4d 2.88 .
8 Zr 4c 10 Cr 4d 2.88 .
8 Zr 4c 11 Cr 4d 2.94 .
8 Zr 4c 12 Cr 4d 2.94 .
8 Zr 4c 13 Fe 2a 2.94 .
8 Zr 4c 14 Fe 2a 3.97 .
8 Zr 4c 15 Fe 4e 3.97 .
8 Zr 4c 16 Fe 4e 5.19 .
8 Zr 4c 17 Fe 4e 4.14 .
8 Zr 4c 18 Fe 4e 1.73 .
8 Zr 4c 19 Fe 2b 4.44 .
8 Zr 4c 20 Fe 2b 3.41 .
8 Zr 4c 21 Fe 4c 3.41 .
8 Zr 4c 22 Fe 4c 2.82 .
8 Zr 4c 23 Fe 4c 5.67 .
8 Zr 4c 24 Fe 4c 4.24 .
9 Cr 4d 10 Cr 4d 4.05 .
9 Cr 4d 11 Cr 4d 4.81 .
9 Cr 4d 12 Cr 4d 2.46 .
9 Cr 4d 13 Fe 2a 2.36 .
9 Cr 4d 14 Fe 2a 4.63 .
9 Cr 4d 15 Fe 4e 6.18 .
9 Cr 4d 16 Fe 4e 4.83 .
9 Cr 4d 17 Fe 4e 3.59 .
9 Cr 4d 18 Fe 4e 3.59 .
9 Cr 4d 19 Fe 2b 2.44 .
9 Cr 4d 20 Fe 2b 6.01 .
9 Cr 4d 21 Fe 4c 4.41 .
9 Cr 4d 22 Fe 4c 5.21 .
9 Cr 4d 23 Fe 4c 3.04 .
9 Cr 4d 24 Fe 4c 3.04 .
10 Cr 4d 11 Cr 4d 2.46 .
10 Cr 4d 12 Cr 4d 4.81 .
10 Cr 4d 13 Fe 2a 2.36 .
10 Cr 4d 14 Fe 2a 6.18 .
10 Cr 4d 15 Fe 4e 4.63 .
10 Cr 4d 16 Fe 4e 4.83 .
10 Cr 4d 17 Fe 4e 3.59 .
10 Cr 4d 18 Fe 4e 3.59 .
10 Cr 4d 19 Fe 2b 2.44 .
10 Cr 4d 20 Fe 2b 4.41 .
10 Cr 4d 21 Fe 4c 6.01 .
10 Cr 4d 22 Fe 4c 5.21 .
10 Cr 4d 23 Fe 4c 3.04 .
10 Cr 4d 24 Fe 4c 3.04 .
11 Cr 4d 12 Cr 4d 4.05 .
11 Cr 4d 13 Fe 2a 2.44 .
11 Cr 4d 14 Fe 2a 6.01 .
11 Cr 4d 15 Fe 4e 4.41 .
11 Cr 4d 16 Fe 4e 5.21 .
11 Cr 4d 17 Fe 4e 3.04 .
11 Cr 4d 18 Fe 4e 3.04 .
11 Cr 4d 19 Fe 2b 2.36 .
11 Cr 4d 20 Fe 2b 4.63 .
11 Cr 4d 21 Fe 4c 6.18 .
11 Cr 4d 22 Fe 4c 4.83 .
11 Cr 4d 23 Fe 4c 3.59 .
11 Cr 4d 24 Fe 4c 3.59 .
12 Cr 4d 13 Fe 2a 2.44 .
12 Cr 4d 14 Fe 2a 4.41 .
12 Cr 4d 15 Fe 4e 6.01 .
12 Cr 4d 16 Fe 4e 5.21 .
12 Cr 4d 17 Fe 4e 3.04 .
12 Cr 4d 18 Fe 4e 3.04 .
12 Cr 4d 19 Fe 2b 2.36 .
12 Cr 4d 20 Fe 2b 6.18 .
12 Cr 4d 21 Fe 4c 4.63 .
12 Cr 4d 22 Fe 4c 4.83 .
12 Cr 4d 23 Fe 4c 3.59 .
12 Cr 4d 24 Fe 4c 3.59 .
13 Fe 2a 14 Fe 2a 4.82 .
13 Fe 2a 15 Fe 4e 4.82 .
13 Fe 2a 16 Fe 4e 6.04 .
13 Fe 2a 17 Fe 4e 2.31 .
13 Fe 2a 18 Fe 4e 2.31 .
13 Fe 2a 19 Fe 2b 4.81 .
13 Fe 2a 20 Fe 2b 5.21 .
13 Fe 2a 21 Fe 4c 5.21 .
13 Fe 2a 22 Fe 4c 4.64 .
13 Fe 2a 23 Fe 4c 4.93 .
13 Fe 2a 24 Fe 4c 4.93 .
14 Fe 2a 15 Fe 4e 4.12 .
14 Fe 2a 16 Fe 4e 2.40 .
14 Fe 2a 17 Fe 4e 3.03 .
14 Fe 2a 18 Fe 4e 3.03 .
14 Fe 2a 19 Fe 2b 5.21 .
14 Fe 2a 20 Fe 2b 4.81 .
14 Fe 2a 21 Fe 4c 2.46 .
14 Fe 2a 22 Fe 4c 2.40 .
14 Fe 2a 23 Fe 4c 3.64 .
14 Fe 2a 24 Fe 4c 3.64 .
15 Fe 4e 16 Fe 4e 2.40 .
15 Fe 4e 17 Fe 4e 3.03 .
15 Fe 4e 18 Fe 4e 3.03 .
15 Fe 4e 19 Fe 2b 5.21 .
15 Fe 4e 20 Fe 2b 2.46 .
15 Fe 4e 21 Fe 4c 4.81 .
15 Fe 4e 22 Fe 4c 2.40 .
15 Fe 4e 23 Fe 4c 3.64 .
15 Fe 4e 24 Fe 4c 3.64 .
16 Fe 4e 17 Fe 4e 4.95 .
16 Fe 4e 18 Fe 4e 4.95 .
16 Fe 4e 19 Fe 2b 4.64 .
16 Fe 4e 20 Fe 2b 2.40 .
16 Fe 4e 21 Fe 4c 2.40 .
16 Fe 4e 22 Fe 4c 4.81 .
16 Fe 4e 23 Fe 4c 2.33 .
16 Fe 4e 24 Fe 4c 2.33 .
17 Fe 4e 18 Fe 4e 4.31 .
17 Fe 4e 19 Fe 2b 4.93 .
17 Fe 4e 20 Fe 2b 3.64 .
17 Fe 4e 21 Fe 4c 3.64 .
17 Fe 4e 22 Fe 4c 2.33 .
17 Fe 4e 23 Fe 4c 4.81 .
17 Fe 4e 24 Fe 4c 6.45 .
18 Fe 4e 19 Fe 2b 4.93 .
18 Fe 4e 20 Fe 2b 3.64 .
18 Fe 4e 21 Fe 4c 3.64 .
18 Fe 4e 22 Fe 4c 2.33 .
18 Fe 4e 23 Fe 4c 6.45 .
18 Fe 4e 24 Fe 4c 4.81 .
19 Fe 2b 20 Fe 2b 4.82 .
19 Fe 2b 21 Fe 4c 4.82 .
19 Fe 2b 22 Fe 4c 6.04 .
19 Fe 2b 23 Fe 4c 2.31 .
19 Fe 2b 24 Fe 4c 2.31 .
20 Fe 2b 21 Fe 4c 4.12 .
20 Fe 2b 22 Fe 4c 2.40 .
20 Fe 2b 23 Fe 4c 3.03 .
20 Fe 2b 24 Fe 4c 3.03 .
21 Fe 4c 22 Fe 4c 2.40 .
21 Fe 4c 23 Fe 4c 3.03 .
21 Fe 4c 24 Fe 4c 3.03 .
22 Fe 4c 23 Fe 4c 4.95 .
22 Fe 4c 24 Fe 4c 4.95 .
23 Fe 4c 24 Fe 4c 4.31 .
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-1215712
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