Material:

FeMo3As4

ID:

MMD-2241

Explore database:

Compounds with the same formula: FeMo3As4 (1 entry found)
Compounds with the same elements: Fe-Mo-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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

FeMo3As4

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

5.9981

b (Å)

3.3606

c (Å)

6.3908

α (deg.)

90.000

β (deg.)

90.193

γ (deg.)

90.000

Volume (Å3)

128.819

Density (g/cm3)

8.293

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-181.9 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: FeMo3As4

1 entry found

Compounds with the same elements: Fe-Mo-As

1 entry found

Binary compounds in Fe-Mo system

7 entries found

Binary compounds in Fe-As system

4 entries found

Binary compounds in Mo-As system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.97 μB/cell

Averaged magnetic moment

0.37 μB/atom

Magnetic polarization, Js = μ0Ms

0.27 T (= 214.9 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 Fe 1b 0.512230 0.500000 0.684295 2.26 . .
2 Mo 1b 0.010474 0.500000 0.815844 0.14 . .
3 Mo 1a 0.487113 0.000000 0.307413 0.24 . .
4 Mo 1a 0.993763 0.000000 0.187728 0.20 . .
5 As 1b 0.691611 0.500000 0.070285 -0.02 . .
6 As 1b 0.192983 0.500000 0.441641 -0.01 . .
7 As 1a 0.315156 0.000000 0.920729 -0.02 . .
8 As 1a 0.796670 0.000000 0.572065 -0.01 . .
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 Fe 1b 2 Mo 1b 3.10 .
1 Fe 1b 3 Mo 1a 2.94 .
1 Fe 1b 4 Mo 1a 4.61 .
1 Fe 1b 5 As 1b 2.69 .
1 Fe 1b 6 As 1b 2.46 .
1 Fe 1b 7 As 1a 2.55 .
1 Fe 1b 8 As 1a 2.50 .
2 Mo 1b 3 Mo 1a 4.56 .
2 Mo 1b 4 Mo 1a 2.91 .
2 Mo 1b 5 As 1b 2.51 .
2 Mo 1b 6 As 1b 2.63 .
2 Mo 1b 7 As 1a 2.57 .
2 Mo 1b 8 As 1a 2.62 .
3 Mo 1a 4 Mo 1a 3.05 .
3 Mo 1a 5 As 1b 2.58 .
3 Mo 1a 6 As 1b 2.58 .
3 Mo 1a 7 As 1a 2.67 .
3 Mo 1a 8 As 1a 2.51 .
4 Mo 1a 5 As 1b 2.58 .
4 Mo 1a 6 As 1b 2.62 .
4 Mo 1a 7 As 1a 2.58 .
4 Mo 1a 8 As 1a 2.73 .
5 As 1b 6 As 1b 3.82 .
5 As 1b 7 As 1a 2.97 .
5 As 1b 8 As 1a 3.66 .
6 As 1b 7 As 1a 3.57 .
6 As 1b 8 As 1a 3.03 .
7 As 1a 8 As 1a 3.65 .
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-1225013
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