Material:

FeAsSe

ID:

MMD-2095

Explore database:

Compounds with the same formula: FeAsSe (1 entry found)
Compounds with the same elements: Fe-As-Se (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

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

Normalized formula

FeAsSe

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)

5.9439

b (Å)

5.8666

c (Å)

5.9834

α (deg.)

90.000

β (deg.)

113.183

γ (deg.)

90.000

Volume (Å3)

191.797

Density (g/cm3)

7.263

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-314.4 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: FeAsSe

1 entry found

Compounds with the same elements: Fe-As-Se

1 entry found

Binary compounds in Fe-As system

4 entries found

Binary compounds in Fe-Se system

15 entries found

Binary compounds in As-Se system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4e 0.723701 0.999161 0.709376 -0.00 . .
2 Fe 4e 0.276299 0.499161 0.790624 -0.00 . .
3 Fe 4e 0.276299 0.000839 0.290624 -0.00 . .
4 Fe 4e 0.723701 0.500839 0.209376 -0.00 . .
5 As 4e 0.857528 0.636606 0.623866 -0.00 . .
6 As 4e 0.142472 0.136606 0.876134 -0.00 . .
7 As 4e 0.142472 0.363394 0.376134 -0.00 . .
8 As 4e 0.857528 0.863394 0.123866 -0.00 . .
9 Se 4e 0.655914 0.365853 0.823097 0.00 . .
10 Se 4e 0.344086 0.865853 0.676903 0.00 . .
11 Se 4e 0.344086 0.634147 0.176903 0.00 . .
12 Se 4e 0.655914 0.134147 0.323097 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 Fe 4e 2 Fe 4e 4.11 .
1 Fe 4e 3 Fe 4e 2.85 .
1 Fe 4e 4 Fe 4e 4.18 .
1 Fe 4e 5 As 4e 2.40 .
1 Fe 4e 6 As 4e 2.43 .
1 Fe 4e 7 As 4e 3.88 .
1 Fe 4e 8 As 4e 2.42 .
1 Fe 4e 9 Se 4e 2.34 .
1 Fe 4e 10 Se 4e 2.32 .
1 Fe 4e 11 Se 4e 3.76 .
1 Fe 4e 12 Se 4e 2.32 .
2 Fe 4e 3 Fe 4e 4.18 .
2 Fe 4e 4 Fe 4e 2.85 .
2 Fe 4e 5 As 4e 2.43 .
2 Fe 4e 6 As 4e 2.40 .
2 Fe 4e 7 As 4e 2.42 .
2 Fe 4e 8 As 4e 3.88 .
2 Fe 4e 9 Se 4e 2.32 .
2 Fe 4e 10 Se 4e 2.34 .
2 Fe 4e 11 Se 4e 2.32 .
2 Fe 4e 12 Se 4e 3.76 .
3 Fe 4e 4 Fe 4e 4.11 .
3 Fe 4e 5 As 4e 3.88 .
3 Fe 4e 6 As 4e 2.42 .
3 Fe 4e 7 As 4e 2.40 .
3 Fe 4e 8 As 4e 2.43 .
3 Fe 4e 9 Se 4e 3.76 .
3 Fe 4e 10 Se 4e 2.32 .
3 Fe 4e 11 Se 4e 2.34 .
3 Fe 4e 12 Se 4e 2.32 .
4 Fe 4e 5 As 4e 2.42 .
4 Fe 4e 6 As 4e 3.88 .
4 Fe 4e 7 As 4e 2.43 .
4 Fe 4e 8 As 4e 2.40 .
4 Fe 4e 9 Se 4e 2.32 .
4 Fe 4e 10 Se 4e 3.76 .
4 Fe 4e 11 Se 4e 2.32 .
4 Fe 4e 12 Se 4e 2.34 .
5 As 4e 6 As 4e 3.43 .
5 As 4e 7 As 4e 3.10 .
5 As 4e 8 As 4e 3.27 .
5 As 4e 9 Se 4e 2.55 .
5 As 4e 10 Se 4e 3.09 .
5 As 4e 11 Se 4e 3.17 .
5 As 4e 12 Se 4e 3.39 .
6 As 4e 7 As 4e 3.27 .
6 As 4e 8 As 4e 3.10 .
6 As 4e 9 Se 4e 3.09 .
6 As 4e 10 Se 4e 2.55 .
6 As 4e 11 Se 4e 3.39 .
6 As 4e 12 Se 4e 3.17 .
7 As 4e 8 As 4e 3.43 .
7 As 4e 9 Se 4e 3.17 .
7 As 4e 10 Se 4e 3.39 .
7 As 4e 11 Se 4e 2.55 .
7 As 4e 12 Se 4e 3.09 .
8 As 4e 9 Se 4e 3.39 .
8 As 4e 10 Se 4e 3.17 .
8 As 4e 11 Se 4e 3.09 .
8 As 4e 12 Se 4e 2.55 .
9 Se 4e 10 Se 4e 3.40 .
9 Se 4e 11 Se 4e 3.67 .
9 Se 4e 12 Se 4e 3.29 .
10 Se 4e 11 Se 4e 3.29 .
10 Se 4e 12 Se 4e 3.67 .
11 Se 4e 12 Se 4e 3.40 .
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-1101894
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