Material:

Fe4S5

ID:

MMD-1271

Explore database:

Compounds with the same formula: Fe4S5 (1 entry found)
Compounds with the same elements: Fe-S (45 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

tetragonal

Space group number

85

Hermann-Mauguin

P4/n

Hall

P 4ab -1ab

Point group

4/m

Structure data:

Normalized formula

Fe4S5

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

7.8954

b (Å)

7.8954

c (Å)

10.0691

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

627.672

Density (g/cm3)

2.030

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-451.7 meV/atom

Formation energy above hull

63.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe4S5

1 entry found

Compounds with the same elements: Fe-S

45 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 8g 0.902663 0.205355 0.003809 0.00 . .
2 Fe 8g 0.794645 0.902663 0.003809 0.00 . .
3 Fe 8g 0.705297 0.597620 0.995593 -0.00 . .
4 Fe 8g 0.597620 0.294703 0.995593 -0.00 . .
5 Fe 8g 0.097337 0.794645 0.003809 0.00 . .
6 Fe 8g 0.205355 0.097337 0.003809 0.00 . .
7 Fe 8g 0.294703 0.402380 0.995593 -0.00 . .
8 Fe 8g 0.402380 0.705297 0.995593 -0.00 . .
9 S 2c 0.000000 0.000000 0.881494 -0.00 . .
10 S 2c 0.798199 0.389987 0.874639 0.00 . .
11 S 8g 0.701369 0.111884 0.123822 -0.00 . .
12 S 8g 0.610013 0.798199 0.874639 0.00 . .
13 S 8g 0.500000 0.500000 0.118229 0.00 . .
14 S 8g 0.111884 0.298631 0.123822 -0.00 . .
15 S 8g 0.201801 0.610013 0.874639 0.00 . .
16 S 8g 0.298631 0.888116 0.123822 -0.00 . .
17 S 8g 0.389987 0.201801 0.874639 0.00 . .
18 S 8g 0.888116 0.701369 0.123822 -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 8g 2 Fe 8g 2.54 .
1 Fe 8g 3 Fe 8g 3.47 .
1 Fe 8g 4 Fe 8g 2.51 .
1 Fe 8g 5 Fe 8g 3.59 .
1 Fe 8g 6 Fe 8g 2.54 .
1 Fe 8g 7 Fe 8g 3.47 .
1 Fe 8g 8 Fe 8g 5.58 .
1 Fe 8g 9 S 2c 2.18 .
1 Fe 8g 10 S 2c 2.12 .
1 Fe 8g 11 S 8g 2.13 .
1 Fe 8g 12 S 8g 4.17 .
1 Fe 8g 13 S 8g 4.10 .
1 Fe 8g 14 S 8g 2.18 .
1 Fe 8g 15 S 8g 4.18 .
1 Fe 8g 16 S 8g 4.18 .
1 Fe 8g 17 S 8g 4.06 .
1 Fe 8g 18 S 8g 4.10 .
2 Fe 8g 3 Fe 8g 2.51 .
2 Fe 8g 4 Fe 8g 3.47 .
2 Fe 8g 5 Fe 8g 2.54 .
2 Fe 8g 6 Fe 8g 3.59 .
2 Fe 8g 7 Fe 8g 5.58 .
2 Fe 8g 8 Fe 8g 3.47 .
2 Fe 8g 9 S 2c 2.18 .
2 Fe 8g 10 S 2c 4.06 .
2 Fe 8g 11 S 8g 2.18 .
2 Fe 8g 12 S 8g 2.12 .
2 Fe 8g 13 S 8g 4.10 .
2 Fe 8g 14 S 8g 4.18 .
2 Fe 8g 15 S 8g 4.17 .
2 Fe 8g 16 S 8g 4.10 .
2 Fe 8g 17 S 8g 4.18 .
2 Fe 8g 18 S 8g 2.13 .
3 Fe 8g 4 Fe 8g 2.54 .
3 Fe 8g 5 Fe 8g 3.47 .
3 Fe 8g 6 Fe 8g 5.58 .
3 Fe 8g 7 Fe 8g 3.59 .
3 Fe 8g 8 Fe 8g 2.54 .
3 Fe 8g 9 S 2c 4.10 .
3 Fe 8g 10 S 2c 2.17 .
3 Fe 8g 11 S 8g 4.05 .
3 Fe 8g 12 S 8g 2.13 .
3 Fe 8g 13 S 8g 2.18 .
3 Fe 8g 14 S 8g 4.19 .
3 Fe 8g 15 S 8g 4.11 .
3 Fe 8g 16 S 8g 4.15 .
3 Fe 8g 17 S 8g 4.18 .
3 Fe 8g 18 S 8g 2.10 .
4 Fe 8g 5 Fe 8g 5.58 .
4 Fe 8g 6 Fe 8g 3.47 .
4 Fe 8g 7 Fe 8g 2.54 .
4 Fe 8g 8 Fe 8g 3.59 .
4 Fe 8g 9 S 2c 4.10 .
4 Fe 8g 10 S 2c 2.13 .
4 Fe 8g 11 S 8g 2.10 .
4 Fe 8g 12 S 8g 4.11 .
4 Fe 8g 13 S 8g 2.18 .
4 Fe 8g 14 S 8g 4.05 .
4 Fe 8g 15 S 8g 4.18 .
4 Fe 8g 16 S 8g 4.19 .
4 Fe 8g 17 S 8g 2.17 .
4 Fe 8g 18 S 8g 4.15 .
5 Fe 8g 6 Fe 8g 2.54 .
5 Fe 8g 7 Fe 8g 3.47 .
5 Fe 8g 8 Fe 8g 2.51 .
5 Fe 8g 9 S 2c 2.18 .
5 Fe 8g 10 S 2c 4.18 .
5 Fe 8g 11 S 8g 4.18 .
5 Fe 8g 12 S 8g 4.06 .
5 Fe 8g 13 S 8g 4.10 .
5 Fe 8g 14 S 8g 4.10 .
5 Fe 8g 15 S 8g 2.12 .
5 Fe 8g 16 S 8g 2.13 .
5 Fe 8g 17 S 8g 4.17 .
5 Fe 8g 18 S 8g 2.18 .
6 Fe 8g 7 Fe 8g 2.51 .
6 Fe 8g 8 Fe 8g 3.47 .
6 Fe 8g 9 S 2c 2.18 .
6 Fe 8g 10 S 2c 4.17 .
6 Fe 8g 11 S 8g 4.10 .
6 Fe 8g 12 S 8g 4.18 .
6 Fe 8g 13 S 8g 4.10 .
6 Fe 8g 14 S 8g 2.13 .
6 Fe 8g 15 S 8g 4.06 .
6 Fe 8g 16 S 8g 2.18 .
6 Fe 8g 17 S 8g 2.12 .
6 Fe 8g 18 S 8g 4.18 .
7 Fe 8g 8 Fe 8g 2.54 .
7 Fe 8g 9 S 2c 4.10 .
7 Fe 8g 10 S 2c 4.11 .
7 Fe 8g 11 S 8g 4.15 .
7 Fe 8g 12 S 8g 4.18 .
7 Fe 8g 13 S 8g 2.18 .
7 Fe 8g 14 S 8g 2.10 .
7 Fe 8g 15 S 8g 2.17 .
7 Fe 8g 16 S 8g 4.05 .
7 Fe 8g 17 S 8g 2.13 .
7 Fe 8g 18 S 8g 4.19 .
8 Fe 8g 9 S 2c 4.10 .
8 Fe 8g 10 S 2c 4.18 .
8 Fe 8g 11 S 8g 4.19 .
8 Fe 8g 12 S 8g 2.17 .
8 Fe 8g 13 S 8g 2.18 .
8 Fe 8g 14 S 8g 4.15 .
8 Fe 8g 15 S 8g 2.13 .
8 Fe 8g 16 S 8g 2.10 .
8 Fe 8g 17 S 8g 4.11 .
8 Fe 8g 18 S 8g 4.05 .
9 S 2c 10 S 2c 3.47 .
9 S 2c 11 S 8g 3.51 .
9 S 2c 12 S 8g 3.47 .
9 S 2c 13 S 8g 6.07 .
9 S 2c 14 S 8g 3.51 .
9 S 2c 15 S 8g 3.47 .
9 S 2c 16 S 8g 3.51 .
9 S 2c 17 S 8g 3.47 .
9 S 2c 18 S 8g 3.51 .
10 S 2c 11 S 8g 3.42 .
10 S 2c 12 S 8g 3.55 .
10 S 2c 13 S 8g 3.51 .
10 S 2c 14 S 8g 3.60 .
10 S 2c 15 S 8g 3.63 .
10 S 2c 16 S 8g 6.11 .
10 S 2c 17 S 8g 3.55 .
10 S 2c 18 S 8g 3.58 .
11 S 8g 12 S 8g 3.60 .
11 S 8g 13 S 8g 3.45 .
11 S 8g 14 S 8g 3.56 .
11 S 8g 15 S 8g 6.11 .
11 S 8g 16 S 8g 3.64 .
11 S 8g 17 S 8g 3.58 .
11 S 8g 18 S 8g 3.56 .
12 S 8g 13 S 8g 3.51 .
12 S 8g 14 S 8g 6.11 .
12 S 8g 15 S 8g 3.55 .
12 S 8g 16 S 8g 3.58 .
12 S 8g 17 S 8g 3.63 .
12 S 8g 18 S 8g 3.42 .
13 S 8g 14 S 8g 3.45 .
13 S 8g 15 S 8g 3.51 .
13 S 8g 16 S 8g 3.45 .
13 S 8g 17 S 8g 3.51 .
13 S 8g 18 S 8g 3.45 .
14 S 8g 15 S 8g 3.58 .
14 S 8g 16 S 8g 3.56 .
14 S 8g 17 S 8g 3.42 .
14 S 8g 18 S 8g 3.64 .
15 S 8g 16 S 8g 3.42 .
15 S 8g 17 S 8g 3.55 .
15 S 8g 18 S 8g 3.60 .
16 S 8g 17 S 8g 3.60 .
16 S 8g 18 S 8g 3.56 .
17 S 8g 18 S 8g 6.11 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-850083
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: