NovoMag Database

Material:

FePS₃

ID:

MMD-2400

Explore database:

Compounds with the same formula: FePS₃ (1 entry found)

Compounds with the same elements: Fe-P-S (3 entries found)

Space group:

Crystal system	monoclinic
Space group number	12
Hermann-Mauguin	C2/m
Hall	-C 2y
Point group	2/m

Structure data:

Normalized formula	FePS₃
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	5.9120
b (Å)	10.2866
c (Å)	7.3538
α (deg.)	90.000
β (deg.)	105.579
γ (deg.)	90.000
Volume (Å³)	430.790
Density (g/cm³)	2.822

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-247.8 meV/atom
Formation energy above hull

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: FePS₃	1 entry found
Compounds with the same elements: Fe-P-S	3 entries found
Binary compounds in Fe-P system	11 entries found
Binary compounds in Fe-S system	45 entries found
Binary compounds in P-S system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	15.86 μ_B/cell
Averaged magnetic moment	0.79 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.43 T (= 342.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.60 MJ/m³ (= 1.60 meV/cell)
Magnetic anisotropy constant, K^b-c	0.52 MJ/m³ (= 1.39 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.08 MJ/m³ (= -0.22 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	2.02

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	4g	0.500000	0.831184	0.000000	3.35	.	.
2	Fe	4g	0.000000	0.668816	0.000000	3.35	.	.
3	Fe	4g	0.000000	0.331184	0.000000	3.35	.	.
4	Fe	4g	0.500000	0.168816	0.000000	3.35	.	.
5	P	4i	0.948767	0.000000	0.844993	0.01	.	.
6	P	4i	0.051233	0.000000	0.155007	0.01	.	.
7	P	4i	0.448767	0.500000	0.844993	0.01	.	.
8	P	4i	0.551233	0.500000	0.155007	0.01	.	.
9	S	8j	0.257967	0.667389	0.777074	0.09	.	.
10	S	8j	0.742033	0.667389	0.222926	0.09	.	.
11	S	8j	0.737279	0.000000	0.221778	0.09	.	.
12	S	8j	0.262721	0.000000	0.778222	0.09	.	.
13	S	8j	0.242033	0.832611	0.222926	0.09	.	.
14	S	8j	0.757967	0.832611	0.777074	0.09	.	.
15	S	8j	0.757967	0.167389	0.777074	0.09	.	.
16	S	8j	0.242033	0.167389	0.222926	0.09	.	.
17	S	4i	0.237279	0.500000	0.221778	0.09	.	.
18	S	4i	0.762721	0.500000	0.778222	0.09	.	.
19	S	4i	0.742033	0.332611	0.222926	0.09	.	.
20	S	4i	0.257967	0.332611	0.777074	0.09	.	.

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	4g	2	Fe	4g	3.40	.
1	Fe	4g	3	Fe	4g	5.93	.
1	Fe	4g	4	Fe	4g	3.47	.
1	Fe	4g	5	P	4i	3.60	.
1	Fe	4g	6	P	4i	3.60	.
1	Fe	4g	7	P	4i	3.58	.
1	Fe	4g	8	P	4i	3.58	.
1	Fe	4g	9	S	8j	2.51	.
1	Fe	4g	10	S	8j	2.51	.
1	Fe	4g	11	S	8j	2.53	.
1	Fe	4g	12	S	8j	2.53	.
1	Fe	4g	13	S	8j	2.52	.
1	Fe	4g	14	S	8j	2.52	.
1	Fe	4g	15	S	8j	4.28	.
1	Fe	4g	16	S	8j	4.28	.
1	Fe	4g	17	S	4i	4.25	.
1	Fe	4g	18	S	4i	4.25	.
1	Fe	4g	19	S	4i	5.46	.
1	Fe	4g	20	S	4i	5.46	.
2	Fe	4g	3	Fe	4g	3.47	.
2	Fe	4g	4	Fe	4g	5.93	.
2	Fe	4g	5	P	4i	3.58	.
2	Fe	4g	6	P	4i	3.58	.
2	Fe	4g	7	P	4i	3.60	.
2	Fe	4g	8	P	4i	3.60	.
2	Fe	4g	9	S	8j	2.52	.
2	Fe	4g	10	S	8j	2.52	.
2	Fe	4g	11	S	8j	4.25	.
2	Fe	4g	12	S	8j	4.25	.
2	Fe	4g	13	S	8j	2.51	.
2	Fe	4g	14	S	8j	2.51	.
2	Fe	4g	15	S	8j	5.46	.
2	Fe	4g	16	S	8j	5.46	.
2	Fe	4g	17	S	4i	2.53	.
2	Fe	4g	18	S	4i	2.53	.
2	Fe	4g	19	S	4i	4.28	.
2	Fe	4g	20	S	4i	4.28	.
3	Fe	4g	4	Fe	4g	3.40	.
3	Fe	4g	5	P	4i	3.58	.
3	Fe	4g	6	P	4i	3.58	.
3	Fe	4g	7	P	4i	3.60	.
3	Fe	4g	8	P	4i	3.60	.
3	Fe	4g	9	S	8j	4.28	.
3	Fe	4g	10	S	8j	4.28	.
3	Fe	4g	11	S	8j	4.25	.
3	Fe	4g	12	S	8j	4.25	.
3	Fe	4g	13	S	8j	5.46	.
3	Fe	4g	14	S	8j	5.46	.
3	Fe	4g	15	S	8j	2.51	.
3	Fe	4g	16	S	8j	2.51	.
3	Fe	4g	17	S	4i	2.53	.
3	Fe	4g	18	S	4i	2.53	.
3	Fe	4g	19	S	4i	2.52	.
3	Fe	4g	20	S	4i	2.52	.
4	Fe	4g	5	P	4i	3.60	.
4	Fe	4g	6	P	4i	3.60	.
4	Fe	4g	7	P	4i	3.58	.
4	Fe	4g	8	P	4i	3.58	.
4	Fe	4g	9	S	8j	5.46	.
4	Fe	4g	10	S	8j	5.46	.
4	Fe	4g	11	S	8j	2.53	.
4	Fe	4g	12	S	8j	2.53	.
4	Fe	4g	13	S	8j	4.28	.
4	Fe	4g	14	S	8j	4.28	.
4	Fe	4g	15	S	8j	2.52	.
4	Fe	4g	16	S	8j	2.52	.
4	Fe	4g	17	S	4i	4.25	.
4	Fe	4g	18	S	4i	4.25	.
4	Fe	4g	19	S	4i	2.51	.
4	Fe	4g	20	S	4i	2.51	.
5	P	4i	6	P	4i	2.20	.
5	P	4i	7	P	4i	5.93	.
5	P	4i	8	P	4i	6.32	.
5	P	4i	9	S	8j	3.97	.
5	P	4i	10	S	8j	4.77	.
5	P	4i	11	S	8j	3.33	.
5	P	4i	12	S	8j	2.04	.
5	P	4i	13	S	8j	3.33	.
5	P	4i	14	S	8j	2.05	.
5	P	4i	15	S	8j	2.05	.
5	P	4i	16	S	8j	3.33	.
5	P	4i	17	S	4i	5.87	.
5	P	4i	18	S	4i	5.25	.
5	P	4i	19	S	4i	4.77	.
5	P	4i	20	S	4i	3.97	.
6	P	4i	7	P	4i	6.32	.
6	P	4i	8	P	4i	5.93	.
6	P	4i	9	S	8j	4.77	.
6	P	4i	10	S	8j	3.97	.
6	P	4i	11	S	8j	2.04	.
6	P	4i	12	S	8j	3.33	.
6	P	4i	13	S	8j	2.05	.
6	P	4i	14	S	8j	3.33	.
6	P	4i	15	S	8j	3.33	.
6	P	4i	16	S	8j	2.05	.
6	P	4i	17	S	4i	5.25	.
6	P	4i	18	S	4i	5.87	.
6	P	4i	19	S	4i	3.97	.
6	P	4i	20	S	4i	4.77	.
7	P	4i	8	P	4i	2.20	.
7	P	4i	9	S	8j	2.05	.
7	P	4i	10	S	8j	3.33	.
7	P	4i	11	S	8j	5.87	.
7	P	4i	12	S	8j	5.25	.
7	P	4i	13	S	8j	4.77	.
7	P	4i	14	S	8j	3.97	.
7	P	4i	15	S	8j	3.97	.
7	P	4i	16	S	8j	4.77	.
7	P	4i	17	S	4i	3.33	.
7	P	4i	18	S	4i	2.04	.
7	P	4i	19	S	4i	3.33	.
7	P	4i	20	S	4i	2.05	.
8	P	4i	9	S	8j	3.33	.
8	P	4i	10	S	8j	2.05	.
8	P	4i	11	S	8j	5.25	.
8	P	4i	12	S	8j	5.87	.
8	P	4i	13	S	8j	3.97	.
8	P	4i	14	S	8j	4.77	.
8	P	4i	15	S	8j	4.77	.
8	P	4i	16	S	8j	3.97	.
8	P	4i	17	S	4i	2.04	.
8	P	4i	18	S	4i	3.33	.
8	P	4i	19	S	4i	2.05	.
8	P	4i	20	S	4i	3.33	.
9	S	8j	10	S	8j	3.73	.
9	S	8j	11	S	8j	5.05	.
9	S	8j	12	S	8j	3.42	.
9	S	8j	13	S	8j	3.72	.
9	S	8j	14	S	8j	3.41	.
9	S	8j	15	S	8j	5.93	.
9	S	8j	16	S	8j	6.11	.
9	S	8j	17	S	4i	3.73	.
9	S	8j	18	S	4i	3.40	.
9	S	8j	19	S	4i	5.08	.
9	S	8j	20	S	4i	3.44	.
10	S	8j	11	S	8j	3.42	.
10	S	8j	12	S	8j	5.05	.
10	S	8j	13	S	8j	3.41	.
10	S	8j	14	S	8j	3.72	.
10	S	8j	15	S	8j	6.11	.
10	S	8j	16	S	8j	5.93	.
10	S	8j	17	S	4i	3.40	.
10	S	8j	18	S	4i	3.73	.
10	S	8j	19	S	4i	3.44	.
10	S	8j	20	S	4i	5.08	.
11	S	8j	12	S	8j	3.69	.
11	S	8j	13	S	8j	3.40	.
11	S	8j	14	S	8j	3.73	.
11	S	8j	15	S	8j	3.73	.
11	S	8j	16	S	8j	3.40	.
11	S	8j	17	S	4i	5.93	.
11	S	8j	18	S	4i	6.11	.
11	S	8j	19	S	4i	3.42	.
11	S	8j	20	S	4i	5.05	.
12	S	8j	13	S	8j	3.73	.
12	S	8j	14	S	8j	3.40	.
12	S	8j	15	S	8j	3.40	.
12	S	8j	16	S	8j	3.73	.
12	S	8j	17	S	4i	6.11	.
12	S	8j	18	S	4i	5.93	.
12	S	8j	19	S	4i	5.05	.
12	S	8j	20	S	4i	3.42	.
13	S	8j	14	S	8j	3.73	.
13	S	8j	15	S	8j	5.08	.
13	S	8j	16	S	8j	3.44	.
13	S	8j	17	S	4i	3.42	.
13	S	8j	18	S	4i	5.05	.
13	S	8j	19	S	4i	5.93	.
13	S	8j	20	S	4i	6.11	.
14	S	8j	15	S	8j	3.44	.
14	S	8j	16	S	8j	5.08	.
14	S	8j	17	S	4i	5.05	.
14	S	8j	18	S	4i	3.42	.
14	S	8j	19	S	4i	6.11	.
14	S	8j	20	S	4i	5.93	.
15	S	8j	16	S	8j	3.73	.
15	S	8j	17	S	4i	5.05	.
15	S	8j	18	S	4i	3.42	.
15	S	8j	19	S	4i	3.72	.
15	S	8j	20	S	4i	3.41	.
16	S	8j	17	S	4i	3.42	.
16	S	8j	18	S	4i	5.05	.
16	S	8j	19	S	4i	3.41	.
16	S	8j	20	S	4i	3.72	.
17	S	4i	18	S	4i	3.69	.
17	S	4i	19	S	4i	3.40	.
17	S	4i	20	S	4i	3.73	.
18	S	4i	19	S	4i	3.73	.
18	S	4i	20	S	4i	3.40	.
19	S	4i	20	S	4i	3.73	.

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) = (10, 6, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

FePS3

ID:

MMD-2400

Explore database:

Compounds with the same formula: FePS3 (1 entry found)

Compounds with the same elements: Fe-P-S (3 entries found)

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

FePS3

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.9120

b (Å)

10.2866

c (Å)

7.3538

α (deg.)

90.000

β (deg.)

105.579

γ (deg.)

90.000

Volume (Å3)

430.790

Density (g/cm3)

2.822

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-247.8 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: FePS3

1 entry found

Compounds with the same elements: Fe-P-S

3 entries found

Binary compounds in Fe-P system

11 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in P-S system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

15.86 μB/cell

Averaged magnetic moment

0.79 μB/atom

Magnetic polarization, Js = μ0Ms

0.43 T (= 342.2 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.60 MJ/m3 (= 1.60 meV/cell)

Magnetic anisotropy constant, Kb-c

0.52 MJ/m3 (= 1.39 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.08 MJ/m3 (= -0.22 meV/cell)

Magnetic easy axis

FePS₃

Compounds with the same formula: FePS₃ (1 entry found)

FePS₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: FePS₃

15.86 μ_B/cell

0.79 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.43 T (= 342.2 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.60 MJ/m³ (= 1.60 meV/cell)

Magnetic anisotropy constant, K^b-c

0.52 MJ/m³ (= 1.39 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.08 MJ/m³ (= -0.22 meV/cell)