Material:

Zr2Cr3Fe

ID:

MMD-2183

Explore database:

Compounds with the same formula: Zr2Cr3Fe (1 entry 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

Zr2Cr3Fe

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)

8.1420

b (Å)

5.0879

c (Å)

8.6845

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

359.763

Density (g/cm3)

7.279

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-87.1 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: Zr2Cr3Fe

1 entry 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

3.47 μB/cell

Averaged magnetic moment

0.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.11 T (= 87.5 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 0.834070 0.686245 -0.07 . .
2 Zr 4c 0.500000 0.166815 0.808241 -0.02 . .
3 Zr 4c 0.500000 0.166815 0.191759 -0.02 . .
4 Zr 4c 0.500000 0.834070 0.313755 -0.07 . .
5 Zr 4c 0.000000 0.334070 0.686245 -0.07 . .
6 Zr 4c 0.000000 0.666815 0.808241 -0.02 . .
7 Zr 4c 0.000000 0.666815 0.191759 -0.02 . .
8 Zr 4c 0.000000 0.334070 0.313755 -0.07 . .
9 Cr 2b 0.500000 0.329681 0.500000 -0.03 . .
10 Cr 2b 0.252759 0.915151 0.000000 0.04 . .
11 Cr 4d 0.747241 0.915151 0.000000 0.04 . .
12 Cr 4d 0.500000 0.667898 0.000000 0.01 . .
13 Cr 4d 0.500000 0.500216 0.252936 -0.09 . .
14 Cr 4d 0.500000 0.500216 0.747064 -0.09 . .
15 Cr 2a 0.000000 0.829681 0.500000 -0.02 . .
16 Cr 2a 0.752759 0.415151 0.000000 0.04 . .
17 Cr 4c 0.247241 0.415151 0.000000 0.04 . .
18 Cr 4c 0.000000 0.167898 0.000000 0.01 . .
19 Cr 4c 0.000000 0.000216 0.252936 -0.09 . .
20 Cr 4c 0.000000 0.000216 0.747064 -0.09 . .
21 Fe 4e 0.747746 0.084985 0.500000 1.13 . .
22 Fe 4e 0.252254 0.084985 0.500000 1.13 . .
23 Fe 4e 0.247746 0.584985 0.500000 1.13 . .
24 Fe 4e 0.752254 0.584985 0.500000 1.13 . .
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 2.00 .
1 Zr 4c 3 Zr 4c 4.62 .
1 Zr 4c 4 Zr 4c 3.23 .
1 Zr 4c 5 Zr 4c 4.80 .
1 Zr 4c 6 Zr 4c 4.29 .
1 Zr 4c 7 Zr 4c 5.98 .
1 Zr 4c 8 Zr 4c 5.79 .
1 Zr 4c 9 Cr 2b 3.00 .
1 Zr 4c 10 Cr 2b 3.41 .
1 Zr 4c 11 Cr 4d 3.41 .
1 Zr 4c 12 Cr 4d 2.85 .
1 Zr 4c 13 Cr 4d 4.13 .
1 Zr 4c 14 Cr 4d 1.78 .
1 Zr 4c 15 Cr 2a 4.38 .
1 Zr 4c 16 Cr 2a 4.03 .
1 Zr 4c 17 Cr 4c 4.03 .
1 Zr 4c 18 Cr 4c 5.18 .
1 Zr 4c 19 Cr 4c 5.61 .
1 Zr 4c 20 Cr 4c 4.19 .
1 Zr 4c 21 Fe 4e 2.88 .
1 Zr 4c 22 Fe 4e 2.88 .
1 Zr 4c 23 Fe 4e 2.91 .
1 Zr 4c 24 Fe 4e 2.91 .
2 Zr 4c 3 Zr 4c 3.33 .
2 Zr 4c 4 Zr 4c 4.62 .
2 Zr 4c 5 Zr 4c 4.29 .
2 Zr 4c 6 Zr 4c 4.80 .
2 Zr 4c 7 Zr 4c 5.84 .
2 Zr 4c 8 Zr 4c 5.98 .
2 Zr 4c 9 Cr 2b 2.80 .
2 Zr 4c 10 Cr 2b 2.91 .
2 Zr 4c 11 Cr 4d 2.91 .
2 Zr 4c 12 Cr 4d 3.04 .
2 Zr 4c 13 Cr 4d 4.22 .
2 Zr 4c 14 Cr 4d 1.78 .
2 Zr 4c 15 Cr 2a 5.17 .
2 Zr 4c 16 Cr 2a 2.93 .
2 Zr 4c 17 Cr 4c 2.93 .
2 Zr 4c 18 Cr 4c 4.40 .
2 Zr 4c 19 Cr 4c 5.68 .
2 Zr 4c 20 Cr 4c 4.19 .
2 Zr 4c 21 Fe 4e 3.38 .
2 Zr 4c 22 Fe 4e 3.38 .
2 Zr 4c 23 Fe 4e 3.99 .
2 Zr 4c 24 Fe 4e 3.99 .
3 Zr 4c 4 Zr 4c 2.00 .
3 Zr 4c 5 Zr 4c 5.98 .
3 Zr 4c 6 Zr 4c 5.84 .
3 Zr 4c 7 Zr 4c 4.80 .
3 Zr 4c 8 Zr 4c 4.29 .
3 Zr 4c 9 Cr 2b 2.80 .
3 Zr 4c 10 Cr 2b 2.91 .
3 Zr 4c 11 Cr 4d 2.91 .
3 Zr 4c 12 Cr 4d 3.04 .
3 Zr 4c 13 Cr 4d 1.78 .
3 Zr 4c 14 Cr 4d 4.22 .
3 Zr 4c 15 Cr 2a 5.17 .
3 Zr 4c 16 Cr 2a 2.93 .
3 Zr 4c 17 Cr 4c 2.93 .
3 Zr 4c 18 Cr 4c 4.40 .
3 Zr 4c 19 Cr 4c 4.19 .
3 Zr 4c 20 Cr 4c 5.68 .
3 Zr 4c 21 Fe 4e 3.38 .
3 Zr 4c 22 Fe 4e 3.38 .
3 Zr 4c 23 Fe 4e 3.99 .
3 Zr 4c 24 Fe 4e 3.99 .
4 Zr 4c 5 Zr 4c 5.79 .
4 Zr 4c 6 Zr 4c 5.98 .
4 Zr 4c 7 Zr 4c 4.29 .
4 Zr 4c 8 Zr 4c 4.80 .
4 Zr 4c 9 Cr 2b 3.00 .
4 Zr 4c 10 Cr 2b 3.41 .
4 Zr 4c 11 Cr 4d 3.41 .
4 Zr 4c 12 Cr 4d 2.85 .
4 Zr 4c 13 Cr 4d 1.78 .
4 Zr 4c 14 Cr 4d 4.13 .
4 Zr 4c 15 Cr 2a 4.38 .
4 Zr 4c 16 Cr 2a 4.03 .
4 Zr 4c 17 Cr 4c 4.03 .
4 Zr 4c 18 Cr 4c 5.18 .
4 Zr 4c 19 Cr 4c 4.19 .
4 Zr 4c 20 Cr 4c 5.61 .
4 Zr 4c 21 Fe 4e 2.88 .
4 Zr 4c 22 Fe 4e 2.88 .
4 Zr 4c 23 Fe 4e 2.91 .
4 Zr 4c 24 Fe 4e 2.91 .
5 Zr 4c 6 Zr 4c 2.00 .
5 Zr 4c 7 Zr 4c 4.62 .
5 Zr 4c 8 Zr 4c 3.23 .
5 Zr 4c 9 Cr 2b 4.38 .
5 Zr 4c 10 Cr 2b 4.03 .
5 Zr 4c 11 Cr 4d 4.03 .
5 Zr 4c 12 Cr 4d 5.18 .
5 Zr 4c 13 Cr 4d 5.61 .
5 Zr 4c 14 Cr 4d 4.19 .
5 Zr 4c 15 Cr 2a 3.00 .
5 Zr 4c 16 Cr 2a 3.41 .
5 Zr 4c 17 Cr 4c 3.41 .
5 Zr 4c 18 Cr 4c 2.85 .
5 Zr 4c 19 Cr 4c 4.13 .
5 Zr 4c 20 Cr 4c 1.78 .
5 Zr 4c 21 Fe 4e 2.91 .
5 Zr 4c 22 Fe 4e 2.91 .
5 Zr 4c 23 Fe 4e 2.88 .
5 Zr 4c 24 Fe 4e 2.88 .
6 Zr 4c 7 Zr 4c 3.33 .
6 Zr 4c 8 Zr 4c 4.62 .
6 Zr 4c 9 Cr 2b 5.17 .
6 Zr 4c 10 Cr 2b 2.93 .
6 Zr 4c 11 Cr 4d 2.93 .
6 Zr 4c 12 Cr 4d 4.40 .
6 Zr 4c 13 Cr 4d 5.68 .
6 Zr 4c 14 Cr 4d 4.19 .
6 Zr 4c 15 Cr 2a 2.80 .
6 Zr 4c 16 Cr 2a 2.91 .
6 Zr 4c 17 Cr 4c 2.91 .
6 Zr 4c 18 Cr 4c 3.04 .
6 Zr 4c 19 Cr 4c 4.22 .
6 Zr 4c 20 Cr 4c 1.78 .
6 Zr 4c 21 Fe 4e 3.99 .
6 Zr 4c 22 Fe 4e 3.99 .
6 Zr 4c 23 Fe 4e 3.38 .
6 Zr 4c 24 Fe 4e 3.38 .
7 Zr 4c 8 Zr 4c 2.00 .
7 Zr 4c 9 Cr 2b 5.17 .
7 Zr 4c 10 Cr 2b 2.93 .
7 Zr 4c 11 Cr 4d 2.93 .
7 Zr 4c 12 Cr 4d 4.40 .
7 Zr 4c 13 Cr 4d 4.19 .
7 Zr 4c 14 Cr 4d 5.68 .
7 Zr 4c 15 Cr 2a 2.80 .
7 Zr 4c 16 Cr 2a 2.91 .
7 Zr 4c 17 Cr 4c 2.91 .
7 Zr 4c 18 Cr 4c 3.04 .
7 Zr 4c 19 Cr 4c 1.78 .
7 Zr 4c 20 Cr 4c 4.22 .
7 Zr 4c 21 Fe 4e 3.99 .
7 Zr 4c 22 Fe 4e 3.99 .
7 Zr 4c 23 Fe 4e 3.38 .
7 Zr 4c 24 Fe 4e 3.38 .
8 Zr 4c 9 Cr 2b 4.38 .
8 Zr 4c 10 Cr 2b 4.03 .
8 Zr 4c 11 Cr 4d 4.03 .
8 Zr 4c 12 Cr 4d 5.18 .
8 Zr 4c 13 Cr 4d 4.19 .
8 Zr 4c 14 Cr 4d 5.61 .
8 Zr 4c 15 Cr 2a 3.00 .
8 Zr 4c 16 Cr 2a 3.41 .
8 Zr 4c 17 Cr 4c 3.41 .
8 Zr 4c 18 Cr 4c 2.85 .
8 Zr 4c 19 Cr 4c 1.78 .
8 Zr 4c 20 Cr 4c 4.13 .
8 Zr 4c 21 Fe 4e 2.91 .
8 Zr 4c 22 Fe 4e 2.91 .
8 Zr 4c 23 Fe 4e 2.88 .
8 Zr 4c 24 Fe 4e 2.88 .
9 Cr 2b 10 Cr 2b 5.23 .
9 Cr 2b 11 Cr 4d 5.23 .
9 Cr 2b 12 Cr 4d 4.67 .
9 Cr 2b 13 Cr 4d 2.31 .
9 Cr 2b 14 Cr 4d 2.31 .
9 Cr 2b 15 Cr 2a 4.80 .
9 Cr 2b 16 Cr 2a 4.82 .
9 Cr 2b 17 Cr 4c 4.82 .
9 Cr 2b 18 Cr 4c 6.01 .
9 Cr 2b 19 Cr 4c 4.90 .
9 Cr 2b 20 Cr 4c 4.90 .
9 Cr 2b 21 Fe 4e 2.37 .
9 Cr 2b 22 Fe 4e 2.37 .
9 Cr 2b 23 Fe 4e 2.43 .
9 Cr 2b 24 Fe 4e 2.43 .
10 Cr 2b 11 Cr 4d 4.03 .
10 Cr 2b 12 Cr 4d 2.37 .
10 Cr 2b 13 Cr 4d 3.65 .
10 Cr 2b 14 Cr 4d 3.65 .
10 Cr 2b 15 Cr 2a 4.82 .
10 Cr 2b 16 Cr 2a 4.80 .
10 Cr 2b 17 Cr 4c 2.54 .
10 Cr 2b 18 Cr 4c 2.43 .
10 Cr 2b 19 Cr 4c 3.04 .
10 Cr 2b 20 Cr 4c 3.04 .
10 Cr 2b 21 Fe 4e 5.99 .
10 Cr 2b 22 Fe 4e 4.43 .
10 Cr 2b 23 Fe 4e 4.66 .
10 Cr 2b 24 Fe 4e 6.18 .
11 Cr 4d 12 Cr 4d 2.37 .
11 Cr 4d 13 Cr 4d 3.65 .
11 Cr 4d 14 Cr 4d 3.65 .
11 Cr 4d 15 Cr 2a 4.82 .
11 Cr 4d 16 Cr 2a 2.54 .
11 Cr 4d 17 Cr 4c 4.80 .
11 Cr 4d 18 Cr 4c 2.43 .
11 Cr 4d 19 Cr 4c 3.04 .
11 Cr 4d 20 Cr 4c 3.04 .
11 Cr 4d 21 Fe 4e 4.43 .
11 Cr 4d 22 Fe 4e 5.99 .
11 Cr 4d 23 Fe 4e 6.18 .
11 Cr 4d 24 Fe 4e 4.66 .
12 Cr 4d 13 Cr 4d 2.36 .
12 Cr 4d 14 Cr 4d 2.36 .
12 Cr 4d 15 Cr 2a 6.01 .
12 Cr 4d 16 Cr 2a 2.43 .
12 Cr 4d 17 Cr 4c 2.43 .
12 Cr 4d 18 Cr 4c 4.80 .
12 Cr 4d 19 Cr 4c 4.93 .
12 Cr 4d 20 Cr 4c 4.93 .
12 Cr 4d 21 Fe 4e 5.24 .
12 Cr 4d 22 Fe 4e 5.24 .
12 Cr 4d 23 Fe 4e 4.82 .
12 Cr 4d 24 Fe 4e 4.82 .
13 Cr 4d 14 Cr 4d 4.29 .
13 Cr 4d 15 Cr 2a 4.90 .
13 Cr 4d 16 Cr 2a 3.04 .
13 Cr 4d 17 Cr 4c 3.04 .
13 Cr 4d 18 Cr 4c 4.93 .
13 Cr 4d 19 Cr 4c 4.80 .
13 Cr 4d 20 Cr 4c 6.44 .
13 Cr 4d 21 Fe 4e 3.62 .
13 Cr 4d 22 Fe 4e 3.62 .
13 Cr 4d 23 Fe 4e 3.00 .
13 Cr 4d 24 Fe 4e 3.00 .
14 Cr 4d 15 Cr 2a 4.90 .
14 Cr 4d 16 Cr 2a 3.04 .
14 Cr 4d 17 Cr 4c 3.04 .
14 Cr 4d 18 Cr 4c 4.93 .
14 Cr 4d 19 Cr 4c 6.44 .
14 Cr 4d 20 Cr 4c 4.80 .
14 Cr 4d 21 Fe 4e 3.62 .
14 Cr 4d 22 Fe 4e 3.62 .
14 Cr 4d 23 Fe 4e 3.00 .
14 Cr 4d 24 Fe 4e 3.00 .
15 Cr 2a 16 Cr 2a 5.23 .
15 Cr 2a 17 Cr 4c 5.23 .
15 Cr 2a 18 Cr 4c 4.67 .
15 Cr 2a 19 Cr 4c 2.31 .
15 Cr 2a 20 Cr 4c 2.31 .
15 Cr 2a 21 Fe 4e 2.43 .
15 Cr 2a 22 Fe 4e 2.43 .
15 Cr 2a 23 Fe 4e 2.37 .
15 Cr 2a 24 Fe 4e 2.37 .
16 Cr 2a 17 Cr 4c 4.03 .
16 Cr 2a 18 Cr 4c 2.37 .
16 Cr 2a 19 Cr 4c 3.65 .
16 Cr 2a 20 Cr 4c 3.65 .
16 Cr 2a 21 Fe 4e 4.66 .
16 Cr 2a 22 Fe 4e 6.18 .
16 Cr 2a 23 Fe 4e 5.99 .
16 Cr 2a 24 Fe 4e 4.43 .
17 Cr 4c 18 Cr 4c 2.37 .
17 Cr 4c 19 Cr 4c 3.65 .
17 Cr 4c 20 Cr 4c 3.65 .
17 Cr 4c 21 Fe 4e 6.18 .
17 Cr 4c 22 Fe 4e 4.66 .
17 Cr 4c 23 Fe 4e 4.43 .
17 Cr 4c 24 Fe 4e 5.99 .
18 Cr 4c 19 Cr 4c 2.36 .
18 Cr 4c 20 Cr 4c 2.36 .
18 Cr 4c 21 Fe 4e 4.82 .
18 Cr 4c 22 Fe 4e 4.82 .
18 Cr 4c 23 Fe 4e 5.24 .
18 Cr 4c 24 Fe 4e 5.24 .
19 Cr 4c 20 Cr 4c 4.29 .
19 Cr 4c 21 Fe 4e 3.00 .
19 Cr 4c 22 Fe 4e 3.00 .
19 Cr 4c 23 Fe 4e 3.62 .
19 Cr 4c 24 Fe 4e 3.62 .
20 Cr 4c 21 Fe 4e 3.00 .
20 Cr 4c 22 Fe 4e 3.00 .
20 Cr 4c 23 Fe 4e 3.62 .
20 Cr 4c 24 Fe 4e 3.62 .
21 Fe 4e 22 Fe 4e 4.03 .
21 Fe 4e 23 Fe 4e 4.80 .
21 Fe 4e 24 Fe 4e 2.54 .
22 Fe 4e 23 Fe 4e 2.54 .
22 Fe 4e 24 Fe 4e 4.80 .
23 Fe 4e 24 Fe 4e 4.03 .
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-1215757
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