Material:

ZrFeAs

ID:

MMD-2142

Explore database:

Compounds with the same formula: ZrFeAs (1 entry found)
Compounds with the same elements: Zr-Fe-As (1 entry 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

ZrFeAs

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.4908

b (Å)

3.9308

c (Å)

7.2677

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

185.429

Density (g/cm3)

7.952

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-764.1 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: ZrFeAs

1 entry found

Compounds with the same elements: Zr-Fe-As

1 entry found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Zr-As system

No entries found

Binary compounds in Fe-As system

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.01 μB/cell

Averaged magnetic moment

0.08 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 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 0.250000 0.486748 0.188695 -0.01 . .
2 Zr 4c 0.750000 0.513252 0.811305 -0.01 . .
3 Zr 4c 0.750000 0.013252 0.688695 -0.01 . .
4 Zr 4c 0.250000 0.986748 0.311305 -0.01 . .
5 Fe 4c 0.250000 0.853343 0.937669 0.27 . .
6 Fe 4c 0.750000 0.146657 0.062331 0.27 . .
7 Fe 4c 0.750000 0.646657 0.437669 0.28 . .
8 Fe 4c 0.250000 0.353343 0.562331 0.28 . .
9 As 4c 0.250000 0.721536 0.613947 -0.00 . .
10 As 4c 0.750000 0.278464 0.386053 -0.00 . .
11 As 4c 0.750000 0.778464 0.113947 -0.00 . .
12 As 4c 0.250000 0.221536 0.886053 -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 Zr 4c 2 Zr 4c 4.25 .
1 Zr 4c 3 Zr 4c 5.22 .
1 Zr 4c 4 Zr 4c 2.16 .
1 Zr 4c 5 Fe 4c 2.32 .
1 Zr 4c 6 Fe 4c 3.63 .
1 Zr 4c 7 Fe 4c 3.77 .
1 Zr 4c 8 Fe 4c 2.77 .
1 Zr 4c 9 As 4c 3.23 .
1 Zr 4c 10 As 4c 3.64 .
1 Zr 4c 11 As 4c 3.48 .
1 Zr 4c 12 As 4c 2.43 .
2 Zr 4c 3 Zr 4c 2.16 .
2 Zr 4c 4 Zr 4c 5.22 .
2 Zr 4c 5 Fe 4c 3.63 .
2 Zr 4c 6 Fe 4c 2.32 .
2 Zr 4c 7 Fe 4c 2.77 .
2 Zr 4c 8 Fe 4c 3.77 .
2 Zr 4c 9 As 4c 3.64 .
2 Zr 4c 10 As 4c 3.23 .
2 Zr 4c 11 As 4c 2.43 .
2 Zr 4c 12 As 4c 3.48 .
3 Zr 4c 4 Zr 4c 4.25 .
3 Zr 4c 5 Fe 4c 3.77 .
3 Zr 4c 6 Fe 4c 2.77 .
3 Zr 4c 7 Fe 4c 2.32 .
3 Zr 4c 8 Fe 4c 3.63 .
3 Zr 4c 9 As 4c 3.48 .
3 Zr 4c 10 As 4c 2.43 .
3 Zr 4c 11 As 4c 3.23 .
3 Zr 4c 12 As 4c 3.64 .
4 Zr 4c 5 Fe 4c 2.77 .
4 Zr 4c 6 Fe 4c 3.77 .
4 Zr 4c 7 Fe 4c 3.63 .
4 Zr 4c 8 Fe 4c 2.32 .
4 Zr 4c 9 As 4c 2.43 .
4 Zr 4c 10 As 4c 3.48 .
4 Zr 4c 11 As 4c 3.64 .
4 Zr 4c 12 As 4c 3.23 .
5 Fe 4c 6 Fe 4c 3.56 .
5 Fe 4c 7 Fe 4c 4.94 .
5 Fe 4c 8 Fe 4c 3.36 .
5 Fe 4c 9 As 4c 2.41 .
5 Fe 4c 10 As 4c 4.89 .
5 Fe 4c 11 As 4c 3.50 .
5 Fe 4c 12 As 4c 1.50 .
6 Fe 4c 7 Fe 4c 3.36 .
6 Fe 4c 8 Fe 4c 4.94 .
6 Fe 4c 9 As 4c 4.89 .
6 Fe 4c 10 As 4c 2.41 .
6 Fe 4c 11 As 4c 1.50 .
6 Fe 4c 12 As 4c 3.50 .
7 Fe 4c 8 Fe 4c 3.56 .
7 Fe 4c 9 As 4c 3.50 .
7 Fe 4c 10 As 4c 1.50 .
7 Fe 4c 11 As 4c 2.41 .
7 Fe 4c 12 As 4c 4.89 .
8 Fe 4c 9 As 4c 1.50 .
8 Fe 4c 10 As 4c 3.50 .
8 Fe 4c 11 As 4c 4.89 .
8 Fe 4c 12 As 4c 2.41 .
9 As 4c 10 As 4c 4.04 .
9 As 4c 11 As 4c 4.88 .
9 As 4c 12 As 4c 2.79 .
10 As 4c 11 As 4c 2.79 .
10 As 4c 12 As 4c 4.88 .
11 As 4c 12 As 4c 4.04 .
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-1207418
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