NovoMag Database

Material:

FeS

ID:

MMD-1248

Explore database:

Compounds with the same formula: FeS (7 entries found)

Compounds with the same elements: Fe-S (45 entries found)

Space group:

Crystal system	hexagonal
Space group number	186
Hermann-Mauguin	P6_3mc
Hall	P 6c -2c
Point group	6mm

Structure data:

Normalized formula	FeS
The number of formula units per unit cell	8
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	6.5815
b (Å)	6.5815
c (Å)	5.1730
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	194.053
Density (g/cm³)	6.018

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-283.3 meV/atom
Formation energy above hull	225.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeS	7 entries 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 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	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 (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Fe	6c	0.524371	0.475629	0.014851	0.00	.	.
2	Fe	6c	0.951258	0.475629	0.014851	-0.00	.	.
3	Fe	6c	0.000000	0.000000	0.453504	0.01	.	.
4	Fe	6c	0.475629	0.524371	0.514851	0.00	.	.
5	Fe	6c	0.524371	0.048742	0.014851	-0.00	.	.
6	Fe	6c	0.000000	0.000000	0.953504	0.01	.	.
7	Fe	2a	0.048742	0.524371	0.514851	-0.00	.	.
8	Fe	2a	0.475629	0.951258	0.514851	-0.00	.	.
9	S	6c	0.166676	0.333333	0.227296	0.00	.	.
10	S	6c	0.166676	0.833324	0.227296	0.00	.	.
11	S	6c	0.833324	0.666667	0.727296	0.00	.	.
12	S	6c	0.666667	0.833324	0.227296	0.00	.	.
13	S	6c	0.666667	0.333333	0.295055	0.00	.	.
14	S	6c	0.333333	0.166676	0.727296	0.00	.	.
15	S	2b	0.833324	0.166676	0.727296	0.00	.	.
16	S	2b	0.333333	0.666667	0.795055	0.00	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Fe	6c	2	Fe	6c	2.81	.
1	Fe	6c	3	Fe	6c	4.01	.
1	Fe	6c	4	Fe	6c	2.65	.
1	Fe	6c	5	Fe	6c	2.81	.
1	Fe	6c	6	Fe	6c	3.32	.
1	Fe	6c	7	Fe	2a	4.19	.
1	Fe	6c	8	Fe	2a	4.19	.
1	Fe	6c	9	S	6c	2.33	.
1	Fe	6c	10	S	6c	3.83	.
1	Fe	6c	11	S	6c	2.32	.
1	Fe	6c	12	S	6c	2.33	.
1	Fe	6c	13	S	6c	2.18	.
1	Fe	6c	14	S	6c	2.32	.
1	Fe	6c	15	S	2b	3.82	.
1	Fe	6c	16	S	2b	2.46	.
2	Fe	6c	3	Fe	6c	4.01	.
2	Fe	6c	4	Fe	6c	4.19	.
2	Fe	6c	5	Fe	6c	2.81	.
2	Fe	6c	6	Fe	6c	3.32	.
2	Fe	6c	7	Fe	2a	2.65	.
2	Fe	6c	8	Fe	2a	4.19	.
2	Fe	6c	9	S	6c	2.33	.
2	Fe	6c	10	S	6c	2.33	.
2	Fe	6c	11	S	6c	2.32	.
2	Fe	6c	12	S	6c	3.83	.
2	Fe	6c	13	S	6c	2.18	.
2	Fe	6c	14	S	6c	3.82	.
2	Fe	6c	15	S	2b	2.32	.
2	Fe	6c	16	S	2b	2.46	.
3	Fe	6c	4	Fe	6c	3.32	.
3	Fe	6c	5	Fe	6c	4.01	.
3	Fe	6c	6	Fe	6c	2.59	.
3	Fe	6c	7	Fe	2a	3.32	.
3	Fe	6c	8	Fe	2a	3.32	.
3	Fe	6c	9	S	6c	2.23	.
3	Fe	6c	10	S	6c	2.23	.
3	Fe	6c	11	S	6c	2.37	.
3	Fe	6c	12	S	6c	2.23	.
3	Fe	6c	13	S	6c	3.89	.
3	Fe	6c	14	S	6c	2.37	.
3	Fe	6c	15	S	2b	2.37	.
3	Fe	6c	16	S	2b	4.19	.
4	Fe	6c	5	Fe	6c	4.19	.
4	Fe	6c	6	Fe	6c	4.01	.
4	Fe	6c	7	Fe	2a	2.81	.
4	Fe	6c	8	Fe	2a	2.81	.
4	Fe	6c	9	S	6c	2.32	.
4	Fe	6c	10	S	6c	3.82	.
4	Fe	6c	11	S	6c	2.33	.
4	Fe	6c	12	S	6c	2.32	.
4	Fe	6c	13	S	6c	2.46	.
4	Fe	6c	14	S	6c	2.33	.
4	Fe	6c	15	S	2b	3.83	.
4	Fe	6c	16	S	2b	2.18	.
5	Fe	6c	6	Fe	6c	3.32	.
5	Fe	6c	7	Fe	2a	4.19	.
5	Fe	6c	8	Fe	2a	2.65	.
5	Fe	6c	9	S	6c	3.83	.
5	Fe	6c	10	S	6c	2.33	.
5	Fe	6c	11	S	6c	3.82	.
5	Fe	6c	12	S	6c	2.33	.
5	Fe	6c	13	S	6c	2.18	.
5	Fe	6c	14	S	6c	2.32	.
5	Fe	6c	15	S	2b	2.32	.
5	Fe	6c	16	S	2b	2.46	.
6	Fe	6c	7	Fe	2a	4.01	.
6	Fe	6c	8	Fe	2a	4.01	.
6	Fe	6c	9	S	6c	2.37	.
6	Fe	6c	10	S	6c	2.37	.
6	Fe	6c	11	S	6c	2.23	.
6	Fe	6c	12	S	6c	2.37	.
6	Fe	6c	13	S	6c	4.19	.
6	Fe	6c	14	S	6c	2.23	.
6	Fe	6c	15	S	2b	2.23	.
6	Fe	6c	16	S	2b	3.89	.
7	Fe	2a	8	Fe	2a	2.81	.
7	Fe	2a	9	S	6c	2.32	.
7	Fe	2a	10	S	6c	2.32	.
7	Fe	2a	11	S	6c	2.33	.
7	Fe	2a	12	S	6c	3.82	.
7	Fe	2a	13	S	6c	2.46	.
7	Fe	2a	14	S	6c	3.83	.
7	Fe	2a	15	S	2b	2.33	.
7	Fe	2a	16	S	2b	2.18	.
8	Fe	2a	9	S	6c	3.82	.
8	Fe	2a	10	S	6c	2.32	.
8	Fe	2a	11	S	6c	3.83	.
8	Fe	2a	12	S	6c	2.32	.
8	Fe	2a	13	S	6c	2.46	.
8	Fe	2a	14	S	6c	2.33	.
8	Fe	2a	15	S	2b	2.33	.
8	Fe	2a	16	S	2b	2.18	.
9	S	6c	10	S	6c	3.29	.
9	S	6c	11	S	6c	4.60	.
9	S	6c	12	S	6c	3.29	.
9	S	6c	13	S	6c	3.31	.
9	S	6c	14	S	6c	3.21	.
9	S	6c	15	S	2b	3.21	.
9	S	6c	16	S	2b	2.93	.
10	S	6c	11	S	6c	3.21	.
10	S	6c	12	S	6c	3.29	.
10	S	6c	13	S	6c	3.31	.
10	S	6c	14	S	6c	3.21	.
10	S	6c	15	S	2b	4.60	.
10	S	6c	16	S	2b	2.93	.
11	S	6c	12	S	6c	3.21	.
11	S	6c	13	S	6c	2.93	.
11	S	6c	14	S	6c	3.29	.
11	S	6c	15	S	2b	3.29	.
11	S	6c	16	S	2b	3.31	.
12	S	6c	13	S	6c	3.31	.
12	S	6c	14	S	6c	4.60	.
12	S	6c	15	S	2b	3.21	.
12	S	6c	16	S	2b	2.93	.
13	S	6c	14	S	6c	2.93	.
13	S	6c	15	S	2b	2.93	.
13	S	6c	16	S	2b	4.60	.
14	S	6c	15	S	2b	3.29	.
14	S	6c	16	S	2b	3.31	.
15	S	2b	16	S	2b	3.31	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

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)

Material:

FeS

ID:

MMD-1248

Explore database:

Compounds with the same formula: FeS (7 entries found)

Compounds with the same elements: Fe-S (45 entries found)

Space group:

Crystal system

hexagonal

Space group number

186

Hermann-Mauguin

P6_3mc

Hall

P 6c -2c

Point group

6mm

Structure data:

Normalized formula

FeS

The number of formula units per unit cell

8

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.5815

b (Å)

6.5815

c (Å)

5.1730

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

194.053

Density (g/cm3)

6.018

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-283.3 meV/atom

Formation energy above hull

225.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeS

7 entries found

Compounds with the same elements: Fe-S

45 entries found

Magnetic properties:

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)

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

LMTO-GF calculations

References:

References

Materials Project: mp-616476

Volume (Å³)

Density (g/cm³)

0.00 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)