Material:

ZrCrFe

ID:

MMD-2165

Explore database:

Compounds with the same formula: ZrCrFe (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

ZrCrFe

The number of formula units per unit cell

8

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)

8.2908

b (Å)

4.9934

c (Å)

8.5798

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

355.200

Density (g/cm3)

7.445

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-148.4 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: ZrCrFe

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

8.50 μB/cell

Averaged magnetic moment

0.35 μB/atom

Magnetic polarization, Js = μ0Ms

0.28 T (= 222.8 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 0.167286 0.186358 -0.14 . .
2 Zr 4c 0.500000 0.834065 0.310838 -0.09 . .
3 Zr 4c 0.500000 0.834065 0.689162 -0.09 . .
4 Zr 4c 0.500000 0.167286 0.813642 -0.14 . .
5 Zr 4c 0.000000 0.667286 0.186358 -0.14 . .
6 Zr 4c 0.000000 0.334065 0.310838 -0.09 . .
7 Zr 4c 0.000000 0.334065 0.689162 -0.09 . .
8 Zr 4c 0.000000 0.667286 0.813642 -0.14 . .
9 Cr 2a 0.500000 0.666282 0.000000 -0.58 . .
10 Cr 2a 0.253126 0.084562 0.500000 0.10 . .
11 Cr 4e 0.746874 0.084562 0.500000 0.10 . .
12 Cr 4e 0.500000 0.330676 0.500000 0.14 . .
13 Cr 4e 0.000000 0.166282 0.000000 -0.58 . .
14 Cr 4e 0.753126 0.584562 0.500000 0.10 . .
15 Cr 2b 0.246874 0.584562 0.500000 0.10 . .
16 Cr 2b 0.000000 0.830676 0.500000 0.14 . .
17 Fe 4c 0.500000 0.501285 0.247786 1.15 . .
18 Fe 4c 0.500000 0.501285 0.752214 1.15 . .
19 Fe 4c 0.748334 0.914307 0.000000 1.55 . .
20 Fe 4c 0.251666 0.914307 0.000000 1.55 . .
21 Fe 4d 0.000000 0.001285 0.247786 1.15 . .
22 Fe 4d 0.000000 0.001285 0.752214 1.15 . .
23 Fe 4d 0.248334 0.414307 0.000000 1.55 . .
24 Fe 4d 0.751666 0.414307 0.000000 1.55 . .
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 1.98 .
1 Zr 4c 3 Zr 4c 4.58 .
1 Zr 4c 4 Zr 4c 3.20 .
1 Zr 4c 5 Zr 4c 4.84 .
1 Zr 4c 6 Zr 4c 4.36 .
1 Zr 4c 7 Zr 4c 6.01 .
1 Zr 4c 8 Zr 4c 5.80 .
1 Zr 4c 9 Cr 2a 2.96 .
1 Zr 4c 10 Cr 2a 3.41 .
1 Zr 4c 11 Cr 4e 3.41 .
1 Zr 4c 12 Cr 4e 2.81 .
1 Zr 4c 13 Cr 4e 4.44 .
1 Zr 4c 14 Cr 4e 4.00 .
1 Zr 4c 15 Cr 2b 4.00 .
1 Zr 4c 16 Cr 2b 5.22 .
1 Zr 4c 17 Fe 4c 1.75 .
1 Zr 4c 18 Fe 4c 4.08 .
1 Zr 4c 19 Fe 4c 2.90 .
1 Zr 4c 20 Fe 4c 2.90 .
1 Zr 4c 21 Fe 4d 4.26 .
1 Zr 4c 22 Fe 4d 5.63 .
1 Zr 4c 23 Fe 4d 2.90 .
1 Zr 4c 24 Fe 4d 2.90 .
2 Zr 4c 3 Zr 4c 3.25 .
2 Zr 4c 4 Zr 4c 4.58 .
2 Zr 4c 5 Zr 4c 4.36 .
2 Zr 4c 6 Zr 4c 4.84 .
2 Zr 4c 7 Zr 4c 5.83 .
2 Zr 4c 8 Zr 4c 6.01 .
2 Zr 4c 9 Cr 2a 2.80 .
2 Zr 4c 10 Cr 2a 2.90 .
2 Zr 4c 11 Cr 4e 2.90 .
2 Zr 4c 12 Cr 4e 2.96 .
2 Zr 4c 13 Cr 4e 5.20 .
2 Zr 4c 14 Cr 4e 2.93 .
2 Zr 4c 15 Cr 2b 2.93 .
2 Zr 4c 16 Cr 2b 4.45 .
2 Zr 4c 17 Fe 4c 1.75 .
2 Zr 4c 18 Fe 4c 4.14 .
2 Zr 4c 19 Fe 4c 3.39 .
2 Zr 4c 20 Fe 4c 3.39 .
2 Zr 4c 21 Fe 4d 4.26 .
2 Zr 4c 22 Fe 4d 5.68 .
2 Zr 4c 23 Fe 4d 3.98 .
2 Zr 4c 24 Fe 4d 3.98 .
3 Zr 4c 4 Zr 4c 1.98 .
3 Zr 4c 5 Zr 4c 6.01 .
3 Zr 4c 6 Zr 4c 5.83 .
3 Zr 4c 7 Zr 4c 4.84 .
3 Zr 4c 8 Zr 4c 4.36 .
3 Zr 4c 9 Cr 2a 2.80 .
3 Zr 4c 10 Cr 2a 2.90 .
3 Zr 4c 11 Cr 4e 2.90 .
3 Zr 4c 12 Cr 4e 2.96 .
3 Zr 4c 13 Cr 4e 5.20 .
3 Zr 4c 14 Cr 4e 2.93 .
3 Zr 4c 15 Cr 2b 2.93 .
3 Zr 4c 16 Cr 2b 4.45 .
3 Zr 4c 17 Fe 4c 4.14 .
3 Zr 4c 18 Fe 4c 1.75 .
3 Zr 4c 19 Fe 4c 3.39 .
3 Zr 4c 20 Fe 4c 3.39 .
3 Zr 4c 21 Fe 4d 5.68 .
3 Zr 4c 22 Fe 4d 4.26 .
3 Zr 4c 23 Fe 4d 3.98 .
3 Zr 4c 24 Fe 4d 3.98 .
4 Zr 4c 5 Zr 4c 5.80 .
4 Zr 4c 6 Zr 4c 6.01 .
4 Zr 4c 7 Zr 4c 4.36 .
4 Zr 4c 8 Zr 4c 4.84 .
4 Zr 4c 9 Cr 2a 2.96 .
4 Zr 4c 10 Cr 2a 3.41 .
4 Zr 4c 11 Cr 4e 3.41 .
4 Zr 4c 12 Cr 4e 2.81 .
4 Zr 4c 13 Cr 4e 4.44 .
4 Zr 4c 14 Cr 4e 4.00 .
4 Zr 4c 15 Cr 2b 4.00 .
4 Zr 4c 16 Cr 2b 5.22 .
4 Zr 4c 17 Fe 4c 4.08 .
4 Zr 4c 18 Fe 4c 1.75 .
4 Zr 4c 19 Fe 4c 2.90 .
4 Zr 4c 20 Fe 4c 2.90 .
4 Zr 4c 21 Fe 4d 5.63 .
4 Zr 4c 22 Fe 4d 4.26 .
4 Zr 4c 23 Fe 4d 2.90 .
4 Zr 4c 24 Fe 4d 2.90 .
5 Zr 4c 6 Zr 4c 1.98 .
5 Zr 4c 7 Zr 4c 4.58 .
5 Zr 4c 8 Zr 4c 3.20 .
5 Zr 4c 9 Cr 2a 4.44 .
5 Zr 4c 10 Cr 2a 4.00 .
5 Zr 4c 11 Cr 4e 4.00 .
5 Zr 4c 12 Cr 4e 5.22 .
5 Zr 4c 13 Cr 4e 2.96 .
5 Zr 4c 14 Cr 4e 3.41 .
5 Zr 4c 15 Cr 2b 3.41 .
5 Zr 4c 16 Cr 2b 2.81 .
5 Zr 4c 17 Fe 4c 4.26 .
5 Zr 4c 18 Fe 4c 5.63 .
5 Zr 4c 19 Fe 4c 2.90 .
5 Zr 4c 20 Fe 4c 2.90 .
5 Zr 4c 21 Fe 4d 1.75 .
5 Zr 4c 22 Fe 4d 4.08 .
5 Zr 4c 23 Fe 4d 2.90 .
5 Zr 4c 24 Fe 4d 2.90 .
6 Zr 4c 7 Zr 4c 3.25 .
6 Zr 4c 8 Zr 4c 4.58 .
6 Zr 4c 9 Cr 2a 5.20 .
6 Zr 4c 10 Cr 2a 2.93 .
6 Zr 4c 11 Cr 4e 2.93 .
6 Zr 4c 12 Cr 4e 4.45 .
6 Zr 4c 13 Cr 4e 2.80 .
6 Zr 4c 14 Cr 4e 2.90 .
6 Zr 4c 15 Cr 2b 2.90 .
6 Zr 4c 16 Cr 2b 2.96 .
6 Zr 4c 17 Fe 4c 4.26 .
6 Zr 4c 18 Fe 4c 5.68 .
6 Zr 4c 19 Fe 4c 3.98 .
6 Zr 4c 20 Fe 4c 3.98 .
6 Zr 4c 21 Fe 4d 1.75 .
6 Zr 4c 22 Fe 4d 4.14 .
6 Zr 4c 23 Fe 4d 3.39 .
6 Zr 4c 24 Fe 4d 3.39 .
7 Zr 4c 8 Zr 4c 1.98 .
7 Zr 4c 9 Cr 2a 5.20 .
7 Zr 4c 10 Cr 2a 2.93 .
7 Zr 4c 11 Cr 4e 2.93 .
7 Zr 4c 12 Cr 4e 4.45 .
7 Zr 4c 13 Cr 4e 2.80 .
7 Zr 4c 14 Cr 4e 2.90 .
7 Zr 4c 15 Cr 2b 2.90 .
7 Zr 4c 16 Cr 2b 2.96 .
7 Zr 4c 17 Fe 4c 5.68 .
7 Zr 4c 18 Fe 4c 4.26 .
7 Zr 4c 19 Fe 4c 3.98 .
7 Zr 4c 20 Fe 4c 3.98 .
7 Zr 4c 21 Fe 4d 4.14 .
7 Zr 4c 22 Fe 4d 1.75 .
7 Zr 4c 23 Fe 4d 3.39 .
7 Zr 4c 24 Fe 4d 3.39 .
8 Zr 4c 9 Cr 2a 4.44 .
8 Zr 4c 10 Cr 2a 4.00 .
8 Zr 4c 11 Cr 4e 4.00 .
8 Zr 4c 12 Cr 4e 5.22 .
8 Zr 4c 13 Cr 4e 2.96 .
8 Zr 4c 14 Cr 4e 3.41 .
8 Zr 4c 15 Cr 2b 3.41 .
8 Zr 4c 16 Cr 2b 2.81 .
8 Zr 4c 17 Fe 4c 5.63 .
8 Zr 4c 18 Fe 4c 4.26 .
8 Zr 4c 19 Fe 4c 2.90 .
8 Zr 4c 20 Fe 4c 2.90 .
8 Zr 4c 21 Fe 4d 4.08 .
8 Zr 4c 22 Fe 4d 1.75 .
8 Zr 4c 23 Fe 4d 2.90 .
8 Zr 4c 24 Fe 4d 2.90 .
9 Cr 2a 10 Cr 2a 5.19 .
9 Cr 2a 11 Cr 4e 5.19 .
9 Cr 2a 12 Cr 4e 4.61 .
9 Cr 2a 13 Cr 4e 4.84 .
9 Cr 2a 14 Cr 4e 4.79 .
9 Cr 2a 15 Cr 2b 4.79 .
9 Cr 2a 16 Cr 2b 6.02 .
9 Cr 2a 17 Fe 4c 2.28 .
9 Cr 2a 18 Fe 4c 2.28 .
9 Cr 2a 19 Fe 4c 2.40 .
9 Cr 2a 20 Fe 4c 2.40 .
9 Cr 2a 21 Fe 4d 4.95 .
9 Cr 2a 22 Fe 4d 4.95 .
9 Cr 2a 23 Fe 4d 2.44 .
9 Cr 2a 24 Fe 4d 2.44 .
10 Cr 2a 11 Cr 4e 4.09 .
10 Cr 2a 12 Cr 4e 2.39 .
10 Cr 2a 13 Cr 4e 4.79 .
10 Cr 2a 14 Cr 4e 4.84 .
10 Cr 2a 15 Cr 2b 2.50 .
10 Cr 2a 16 Cr 2b 2.45 .
10 Cr 2a 17 Fe 4c 3.63 .
10 Cr 2a 18 Fe 4c 3.63 .
10 Cr 2a 19 Fe 4c 6.00 .
10 Cr 2a 20 Fe 4c 4.37 .
10 Cr 2a 21 Fe 4d 3.04 .
10 Cr 2a 22 Fe 4d 3.04 .
10 Cr 2a 23 Fe 4d 4.60 .
10 Cr 2a 24 Fe 4d 6.18 .
11 Cr 4e 12 Cr 4e 2.39 .
11 Cr 4e 13 Cr 4e 4.79 .
11 Cr 4e 14 Cr 4e 2.50 .
11 Cr 4e 15 Cr 2b 4.84 .
11 Cr 4e 16 Cr 2b 2.45 .
11 Cr 4e 17 Fe 4c 3.63 .
11 Cr 4e 18 Fe 4c 3.63 .
11 Cr 4e 19 Fe 4c 4.37 .
11 Cr 4e 20 Fe 4c 6.00 .
11 Cr 4e 21 Fe 4d 3.04 .
11 Cr 4e 22 Fe 4d 3.04 .
11 Cr 4e 23 Fe 4d 6.18 .
11 Cr 4e 24 Fe 4d 4.60 .
12 Cr 4e 13 Cr 4e 6.02 .
12 Cr 4e 14 Cr 4e 2.45 .
12 Cr 4e 15 Cr 2b 2.45 .
12 Cr 4e 16 Cr 2b 4.84 .
12 Cr 4e 17 Fe 4c 2.33 .
12 Cr 4e 18 Fe 4c 2.33 .
12 Cr 4e 19 Fe 4c 5.19 .
12 Cr 4e 20 Fe 4c 5.19 .
12 Cr 4e 21 Fe 4d 4.96 .
12 Cr 4e 22 Fe 4d 4.96 .
12 Cr 4e 23 Fe 4d 4.79 .
12 Cr 4e 24 Fe 4d 4.79 .
13 Cr 4e 14 Cr 4e 5.19 .
13 Cr 4e 15 Cr 2b 5.19 .
13 Cr 4e 16 Cr 2b 4.61 .
13 Cr 4e 17 Fe 4c 4.95 .
13 Cr 4e 18 Fe 4c 4.95 .
13 Cr 4e 19 Fe 4c 2.44 .
13 Cr 4e 20 Fe 4c 2.44 .
13 Cr 4e 21 Fe 4d 2.28 .
13 Cr 4e 22 Fe 4d 2.28 .
13 Cr 4e 23 Fe 4d 2.40 .
13 Cr 4e 24 Fe 4d 2.40 .
14 Cr 4e 15 Cr 2b 4.09 .
14 Cr 4e 16 Cr 2b 2.39 .
14 Cr 4e 17 Fe 4c 3.04 .
14 Cr 4e 18 Fe 4c 3.04 .
14 Cr 4e 19 Fe 4c 4.60 .
14 Cr 4e 20 Fe 4c 6.18 .
14 Cr 4e 21 Fe 4d 3.63 .
14 Cr 4e 22 Fe 4d 3.63 .
14 Cr 4e 23 Fe 4d 6.00 .
14 Cr 4e 24 Fe 4d 4.37 .
15 Cr 2b 16 Cr 2b 2.39 .
15 Cr 2b 17 Fe 4c 3.04 .
15 Cr 2b 18 Fe 4c 3.04 .
15 Cr 2b 19 Fe 4c 6.18 .
15 Cr 2b 20 Fe 4c 4.60 .
15 Cr 2b 21 Fe 4d 3.63 .
15 Cr 2b 22 Fe 4d 3.63 .
15 Cr 2b 23 Fe 4d 4.37 .
15 Cr 2b 24 Fe 4d 6.00 .
16 Cr 2b 17 Fe 4c 4.96 .
16 Cr 2b 18 Fe 4c 4.96 .
16 Cr 2b 19 Fe 4c 4.79 .
16 Cr 2b 20 Fe 4c 4.79 .
16 Cr 2b 21 Fe 4d 2.33 .
16 Cr 2b 22 Fe 4d 2.33 .
16 Cr 2b 23 Fe 4d 5.19 .
16 Cr 2b 24 Fe 4d 5.19 .
17 Fe 4c 18 Fe 4c 4.25 .
17 Fe 4c 19 Fe 4c 3.61 .
17 Fe 4c 20 Fe 4c 3.61 .
17 Fe 4c 21 Fe 4d 4.84 .
17 Fe 4c 22 Fe 4d 6.44 .
17 Fe 4c 23 Fe 4d 3.01 .
17 Fe 4c 24 Fe 4d 3.01 .
18 Fe 4c 19 Fe 4c 3.61 .
18 Fe 4c 20 Fe 4c 3.61 .
18 Fe 4c 21 Fe 4d 6.44 .
18 Fe 4c 22 Fe 4d 4.84 .
18 Fe 4c 23 Fe 4d 3.01 .
18 Fe 4c 24 Fe 4d 3.01 .
19 Fe 4c 20 Fe 4c 4.12 .
19 Fe 4c 21 Fe 4d 3.01 .
19 Fe 4c 22 Fe 4d 3.01 .
19 Fe 4c 23 Fe 4d 4.84 .
19 Fe 4c 24 Fe 4d 2.50 .
20 Fe 4c 21 Fe 4d 3.01 .
20 Fe 4c 22 Fe 4d 3.01 .
20 Fe 4c 23 Fe 4d 2.50 .
20 Fe 4c 24 Fe 4d 4.84 .
21 Fe 4d 22 Fe 4d 4.25 .
21 Fe 4d 23 Fe 4d 3.61 .
21 Fe 4d 24 Fe 4d 3.61 .
22 Fe 4d 23 Fe 4d 3.61 .
22 Fe 4d 24 Fe 4d 3.61 .
23 Fe 4d 24 Fe 4d 4.12 .
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-1215295
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