Material:

FeAsS

ID:

MMD-2393

Explore database:

Compounds with the same formula: FeAsS (1 entry found)
Compounds with the same elements: Fe-As-S (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

FeAsS

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)

5.7350

b (Å)

5.6588

c (Å)

5.7506

α (deg.)

90.000

β (deg.)

112.050

γ (deg.)

90.000

Volume (Å3)

172.976

Density (g/cm3)

6.253

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-449.1 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: FeAsS

1 entry found

Compounds with the same elements: Fe-As-S

1 entry found

Binary compounds in Fe-As system

4 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in As-S 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 0.788097 0.992145 0.295890 -0.00 . .
2 Fe 4e 0.211903 0.007855 0.704110 -0.00 . .
3 Fe 4e 0.211903 0.492145 0.204110 -0.00 . .
4 Fe 4e 0.788097 0.507855 0.795890 -0.00 . .
5 As 4e 0.354316 0.867972 0.130615 -0.00 . .
6 As 4e 0.645684 0.132028 0.869385 -0.00 . .
7 As 4e 0.645684 0.367972 0.369385 -0.00 . .
8 As 4e 0.354316 0.632028 0.630615 -0.00 . .
9 S 4e 0.845368 0.867208 0.675527 0.00 . .
10 S 4e 0.154632 0.132792 0.324473 0.00 . .
11 S 4e 0.154632 0.367208 0.824473 0.00 . .
12 S 4e 0.845368 0.632792 0.175527 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 2.67 .
1 Fe 4e 3 Fe 4e 3.89 .
1 Fe 4e 4 Fe 4e 3.97 .
1 Fe 4e 5 As 4e 2.41 .
1 Fe 4e 6 As 4e 2.41 .
1 Fe 4e 7 As 4e 2.37 .
1 Fe 4e 8 As 4e 3.70 .
1 Fe 4e 9 S 4e 2.20 .
1 Fe 4e 10 S 4e 2.20 .
1 Fe 4e 11 S 4e 3.66 .
1 Fe 4e 12 S 4e 2.21 .
2 Fe 4e 3 Fe 4e 3.97 .
2 Fe 4e 4 Fe 4e 3.89 .
2 Fe 4e 5 As 4e 2.41 .
2 Fe 4e 6 As 4e 2.41 .
2 Fe 4e 7 As 4e 3.70 .
2 Fe 4e 8 As 4e 2.37 .
2 Fe 4e 9 S 4e 2.20 .
2 Fe 4e 10 S 4e 2.20 .
2 Fe 4e 11 S 4e 2.21 .
2 Fe 4e 12 S 4e 3.66 .
3 Fe 4e 4 Fe 4e 2.67 .
3 Fe 4e 5 As 4e 2.37 .
3 Fe 4e 6 As 4e 3.70 .
3 Fe 4e 7 As 4e 2.41 .
3 Fe 4e 8 As 4e 2.41 .
3 Fe 4e 9 S 4e 3.66 .
3 Fe 4e 10 S 4e 2.21 .
3 Fe 4e 11 S 4e 2.20 .
3 Fe 4e 12 S 4e 2.20 .
4 Fe 4e 5 As 4e 3.70 .
4 Fe 4e 6 As 4e 2.37 .
4 Fe 4e 7 As 4e 2.41 .
4 Fe 4e 8 As 4e 2.41 .
4 Fe 4e 9 S 4e 2.21 .
4 Fe 4e 10 S 4e 3.66 .
4 Fe 4e 11 S 4e 2.20 .
4 Fe 4e 12 S 4e 2.20 .
5 As 4e 6 As 4e 3.03 .
5 As 4e 7 As 4e 3.31 .
5 As 4e 8 As 4e 3.17 .
5 As 4e 9 S 4e 3.10 .
5 As 4e 10 S 4e 2.40 .
5 As 4e 11 S 4e 3.30 .
5 As 4e 12 S 4e 3.04 .
6 As 4e 7 As 4e 3.17 .
6 As 4e 8 As 4e 3.31 .
6 As 4e 9 S 4e 2.40 .
6 As 4e 10 S 4e 3.10 .
6 As 4e 11 S 4e 3.04 .
6 As 4e 12 S 4e 3.30 .
7 As 4e 8 As 4e 3.03 .
7 As 4e 9 S 4e 3.30 .
7 As 4e 10 S 4e 3.04 .
7 As 4e 11 S 4e 3.10 .
7 As 4e 12 S 4e 2.40 .
8 As 4e 9 S 4e 3.04 .
8 As 4e 10 S 4e 3.30 .
8 As 4e 11 S 4e 2.40 .
8 As 4e 12 S 4e 3.10 .
9 S 4e 10 S 4e 3.49 .
9 S 4e 11 S 4e 3.28 .
9 S 4e 12 S 4e 3.17 .
10 S 4e 11 S 4e 3.17 .
10 S 4e 12 S 4e 3.28 .
11 S 4e 12 S 4e 3.49 .
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-561511
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