NovoMag Database

Material:

Fe₄Si

ID:

MMD-1144

Explore database:

Compounds with the same formula: Fe₄Si (2 entries found)

Compounds with the same elements: Fe-Si (47 entries found)

Space group:

Crystal system	orthorhombic
Space group number	69
Hermann-Mauguin	Fmmm
Hall	-F 2 2
Point group	mmm

Structure data:

Normalized formula	Fe₄Si
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	3
Structure search	MP

Lattice parameters:

a (Å)	3.0438
b (Å)	4.0552
c (Å)	18.9327
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	233.692
Density (g/cm³)	7.147

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-71.6 meV/atom
Formation energy above hull	184.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe₄Si	2 entries found
Compounds with the same elements: Fe-Si	47 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	35.34 μ_B/cell
Averaged magnetic moment	1.77 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.76 T (= 1400.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.32 MJ/m³ (= -0.47 meV/cell)
Magnetic anisotropy constant, K^b-c	0.20 MJ/m³ (= 0.29 meV/cell)
Magnetic anisotropy constant, K^b-a	0.52 MJ/m³ (= 0.76 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.36

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	8i	0.500000	0.000000	0.905931	1.94	.	.
2	Fe	8i	0.000000	0.000000	0.802029	2.57	.	.
3	Fe	8i	0.500000	0.000000	0.697971	2.56	.	.
4	Fe	8i	0.000000	0.000000	0.594069	1.94	.	.
5	Fe	8i	0.500000	0.500000	0.405931	1.94	.	.
6	Fe	8i	0.000000	0.500000	0.302029	2.56	.	.
7	Fe	8i	0.500000	0.500000	0.197971	2.56	.	.
8	Fe	8i	0.000000	0.500000	0.094069	1.94	.	.
9	Fe	8i	0.000000	0.000000	0.405931	1.94	.	.
10	Fe	8i	0.500000	0.000000	0.302029	2.56	.	.
11	Fe	8i	0.000000	0.000000	0.197971	2.57	.	.
12	Fe	8i	0.500000	0.000000	0.094069	1.94	.	.
13	Fe	8i	0.000000	0.500000	0.905931	1.94	.	.
14	Fe	8i	0.500000	0.500000	0.802029	2.56	.	.
15	Fe	8i	0.000000	0.500000	0.697971	2.56	.	.
16	Fe	8i	0.500000	0.500000	0.594069	1.94	.	.
17	Si	4a	0.000000	0.000000	0.000000	-0.06	.	.
18	Si	4a	0.000000	0.500000	0.500000	-0.06	.	.
19	Si	4a	0.500000	0.000000	0.500000	-0.06	.	.
20	Si	4a	0.500000	0.500000	0.000000	-0.06	.	.

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	8i	2	Fe	8i	2.49	.
1	Fe	8i	3	Fe	8i	3.94	.
1	Fe	8i	4	Fe	8i	6.10	.
1	Fe	8i	5	Fe	8i	9.68	.
1	Fe	8i	6	Fe	8i	7.92	.
1	Fe	8i	7	Fe	8i	5.89	.
1	Fe	8i	8	Fe	8i	4.37	.
1	Fe	8i	9	Fe	8i	9.59	.
1	Fe	8i	10	Fe	8i	7.50	.
1	Fe	8i	11	Fe	8i	5.73	.
1	Fe	8i	12	Fe	8i	3.56	.
1	Fe	8i	13	Fe	8i	2.54	.
1	Fe	8i	14	Fe	8i	2.83	.
1	Fe	8i	15	Fe	8i	4.68	.
1	Fe	8i	16	Fe	8i	6.24	.
1	Fe	8i	17	Si	4a	2.34	.
1	Fe	8i	18	Si	4a	8.09	.
1	Fe	8i	19	Si	4a	7.69	.
1	Fe	8i	20	Si	4a	2.70	.
2	Fe	8i	3	Fe	8i	2.49	.
2	Fe	8i	4	Fe	8i	3.94	.
2	Fe	8i	5	Fe	8i	7.92	.
2	Fe	8i	6	Fe	8i	9.68	.
2	Fe	8i	7	Fe	8i	7.91	.
2	Fe	8i	8	Fe	8i	5.89	.
2	Fe	8i	9	Fe	8i	7.50	.
2	Fe	8i	10	Fe	8i	9.59	.
2	Fe	8i	11	Fe	8i	7.50	.
2	Fe	8i	12	Fe	8i	5.73	.
2	Fe	8i	13	Fe	8i	2.83	.
2	Fe	8i	14	Fe	8i	2.54	.
2	Fe	8i	15	Fe	8i	2.83	.
2	Fe	8i	16	Fe	8i	4.68	.
2	Fe	8i	17	Si	4a	3.75	.
2	Fe	8i	18	Si	4a	6.07	.
2	Fe	8i	19	Si	4a	5.92	.
2	Fe	8i	20	Si	4a	4.53	.
3	Fe	8i	4	Fe	8i	2.49	.
3	Fe	8i	5	Fe	8i	5.89	.
3	Fe	8i	6	Fe	8i	7.91	.
3	Fe	8i	7	Fe	8i	9.68	.
3	Fe	8i	8	Fe	8i	7.92	.
3	Fe	8i	9	Fe	8i	5.73	.
3	Fe	8i	10	Fe	8i	7.50	.
3	Fe	8i	11	Fe	8i	9.59	.
3	Fe	8i	12	Fe	8i	7.50	.
3	Fe	8i	13	Fe	8i	4.68	.
3	Fe	8i	14	Fe	8i	2.83	.
3	Fe	8i	15	Fe	8i	2.54	.
3	Fe	8i	16	Fe	8i	2.83	.
3	Fe	8i	17	Si	4a	5.92	.
3	Fe	8i	18	Si	4a	4.53	.
3	Fe	8i	19	Si	4a	3.75	.
3	Fe	8i	20	Si	4a	6.07	.
4	Fe	8i	5	Fe	8i	4.37	.
4	Fe	8i	6	Fe	8i	5.89	.
4	Fe	8i	7	Fe	8i	7.92	.
4	Fe	8i	8	Fe	8i	9.68	.
4	Fe	8i	9	Fe	8i	3.56	.
4	Fe	8i	10	Fe	8i	5.73	.
4	Fe	8i	11	Fe	8i	7.50	.
4	Fe	8i	12	Fe	8i	9.59	.
4	Fe	8i	13	Fe	8i	6.24	.
4	Fe	8i	14	Fe	8i	4.68	.
4	Fe	8i	15	Fe	8i	2.83	.
4	Fe	8i	16	Fe	8i	2.54	.
4	Fe	8i	17	Si	4a	7.69	.
4	Fe	8i	18	Si	4a	2.70	.
4	Fe	8i	19	Si	4a	2.34	.
4	Fe	8i	20	Si	4a	8.09	.
5	Fe	8i	6	Fe	8i	2.49	.
5	Fe	8i	7	Fe	8i	3.94	.
5	Fe	8i	8	Fe	8i	6.10	.
5	Fe	8i	9	Fe	8i	2.54	.
5	Fe	8i	10	Fe	8i	2.83	.
5	Fe	8i	11	Fe	8i	4.68	.
5	Fe	8i	12	Fe	8i	6.24	.
5	Fe	8i	13	Fe	8i	9.59	.
5	Fe	8i	14	Fe	8i	7.50	.
5	Fe	8i	15	Fe	8i	5.73	.
5	Fe	8i	16	Fe	8i	3.56	.
5	Fe	8i	17	Si	4a	8.09	.
5	Fe	8i	18	Si	4a	2.34	.
5	Fe	8i	19	Si	4a	2.70	.
5	Fe	8i	20	Si	4a	7.69	.
6	Fe	8i	7	Fe	8i	2.49	.
6	Fe	8i	8	Fe	8i	3.94	.
6	Fe	8i	9	Fe	8i	2.83	.
6	Fe	8i	10	Fe	8i	2.54	.
6	Fe	8i	11	Fe	8i	2.83	.
6	Fe	8i	12	Fe	8i	4.68	.
6	Fe	8i	13	Fe	8i	7.50	.
6	Fe	8i	14	Fe	8i	9.59	.
6	Fe	8i	15	Fe	8i	7.50	.
6	Fe	8i	16	Fe	8i	5.73	.
6	Fe	8i	17	Si	4a	6.07	.
6	Fe	8i	18	Si	4a	3.75	.
6	Fe	8i	19	Si	4a	4.53	.
6	Fe	8i	20	Si	4a	5.92	.
7	Fe	8i	8	Fe	8i	2.49	.
7	Fe	8i	9	Fe	8i	4.68	.
7	Fe	8i	10	Fe	8i	2.83	.
7	Fe	8i	11	Fe	8i	2.54	.
7	Fe	8i	12	Fe	8i	2.83	.
7	Fe	8i	13	Fe	8i	5.73	.
7	Fe	8i	14	Fe	8i	7.50	.
7	Fe	8i	15	Fe	8i	9.59	.
7	Fe	8i	16	Fe	8i	7.50	.
7	Fe	8i	17	Si	4a	4.53	.
7	Fe	8i	18	Si	4a	5.92	.
7	Fe	8i	19	Si	4a	6.07	.
7	Fe	8i	20	Si	4a	3.75	.
8	Fe	8i	9	Fe	8i	6.24	.
8	Fe	8i	10	Fe	8i	4.68	.
8	Fe	8i	11	Fe	8i	2.83	.
8	Fe	8i	12	Fe	8i	2.54	.
8	Fe	8i	13	Fe	8i	3.56	.
8	Fe	8i	14	Fe	8i	5.73	.
8	Fe	8i	15	Fe	8i	7.50	.
8	Fe	8i	16	Fe	8i	9.59	.
8	Fe	8i	17	Si	4a	2.70	.
8	Fe	8i	18	Si	4a	7.69	.
8	Fe	8i	19	Si	4a	8.09	.
8	Fe	8i	20	Si	4a	2.34	.
9	Fe	8i	10	Fe	8i	2.49	.
9	Fe	8i	11	Fe	8i	3.94	.
9	Fe	8i	12	Fe	8i	6.10	.
9	Fe	8i	13	Fe	8i	9.68	.
9	Fe	8i	14	Fe	8i	7.92	.
9	Fe	8i	15	Fe	8i	5.89	.
9	Fe	8i	16	Fe	8i	4.37	.
9	Fe	8i	17	Si	4a	7.69	.
9	Fe	8i	18	Si	4a	2.70	.
9	Fe	8i	19	Si	4a	2.34	.
9	Fe	8i	20	Si	4a	8.09	.
10	Fe	8i	11	Fe	8i	2.49	.
10	Fe	8i	12	Fe	8i	3.94	.
10	Fe	8i	13	Fe	8i	7.92	.
10	Fe	8i	14	Fe	8i	9.68	.
10	Fe	8i	15	Fe	8i	7.91	.
10	Fe	8i	16	Fe	8i	5.89	.
10	Fe	8i	17	Si	4a	5.92	.
10	Fe	8i	18	Si	4a	4.53	.
10	Fe	8i	19	Si	4a	3.75	.
10	Fe	8i	20	Si	4a	6.07	.
11	Fe	8i	12	Fe	8i	2.49	.
11	Fe	8i	13	Fe	8i	5.89	.
11	Fe	8i	14	Fe	8i	7.91	.
11	Fe	8i	15	Fe	8i	9.68	.
11	Fe	8i	16	Fe	8i	7.92	.
11	Fe	8i	17	Si	4a	3.75	.
11	Fe	8i	18	Si	4a	6.07	.
11	Fe	8i	19	Si	4a	5.92	.
11	Fe	8i	20	Si	4a	4.53	.
12	Fe	8i	13	Fe	8i	4.37	.
12	Fe	8i	14	Fe	8i	5.89	.
12	Fe	8i	15	Fe	8i	7.92	.
12	Fe	8i	16	Fe	8i	9.68	.
12	Fe	8i	17	Si	4a	2.34	.
12	Fe	8i	18	Si	4a	8.09	.
12	Fe	8i	19	Si	4a	7.69	.
12	Fe	8i	20	Si	4a	2.70	.
13	Fe	8i	14	Fe	8i	2.49	.
13	Fe	8i	15	Fe	8i	3.94	.
13	Fe	8i	16	Fe	8i	6.10	.
13	Fe	8i	17	Si	4a	2.70	.
13	Fe	8i	18	Si	4a	7.69	.
13	Fe	8i	19	Si	4a	8.09	.
13	Fe	8i	20	Si	4a	2.34	.
14	Fe	8i	15	Fe	8i	2.49	.
14	Fe	8i	16	Fe	8i	3.94	.
14	Fe	8i	17	Si	4a	4.53	.
14	Fe	8i	18	Si	4a	5.92	.
14	Fe	8i	19	Si	4a	6.07	.
14	Fe	8i	20	Si	4a	3.75	.
15	Fe	8i	16	Fe	8i	2.49	.
15	Fe	8i	17	Si	4a	6.07	.
15	Fe	8i	18	Si	4a	3.75	.
15	Fe	8i	19	Si	4a	4.53	.
15	Fe	8i	20	Si	4a	5.92	.
16	Fe	8i	17	Si	4a	8.09	.
16	Fe	8i	18	Si	4a	2.34	.
16	Fe	8i	19	Si	4a	2.70	.
16	Fe	8i	20	Si	4a	7.69	.
17	Si	4a	18	Si	4a	9.68	.
17	Si	4a	19	Si	4a	9.59	.
17	Si	4a	20	Si	4a	2.54	.
18	Si	4a	19	Si	4a	2.54	.
18	Si	4a	20	Si	4a	9.59	.
19	Si	4a	20	Si	4a	9.68	.

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:

Individual exchange parameters:

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (20, 16, 4) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Fe4Si

ID:

MMD-1144

Explore database:

Compounds with the same formula: Fe4Si (2 entries found)

Compounds with the same elements: Fe-Si (47 entries found)

Space group:

Crystal system

orthorhombic

Space group number

69

Hermann-Mauguin

Fmmm

Hall

-F 2 2

Point group

mmm

Structure data:

Normalized formula

Fe4Si

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

3

Structure search

MP

Lattice parameters:

a (Å)

3.0438

b (Å)

4.0552

c (Å)

18.9327

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

233.692

Density (g/cm3)

7.147

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-71.6 meV/atom

Formation energy above hull

184.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe4Si

2 entries found

Compounds with the same elements: Fe-Si

47 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

35.34 μB/cell

Averaged magnetic moment

1.77 μB/atom

Magnetic polarization, Js = μ0Ms

1.76 T (= 1400.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.32 MJ/m3 (= -0.47 meV/cell)

Magnetic anisotropy constant, Kb-c

0.20 MJ/m3 (= 0.29 meV/cell)

Magnetic anisotropy constant, Kb-a

0.52 MJ/m3 (= 0.76 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.36

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

Site-resolved magnetic moments:

Fe₄Si

Compounds with the same formula: Fe₄Si (2 entries found)

Fe₄Si

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₄Si

35.34 μ_B/cell

1.77 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.76 T (= 1400.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.32 MJ/m³ (= -0.47 meV/cell)

Magnetic anisotropy constant, K^b-c

0.20 MJ/m³ (= 0.29 meV/cell)

Magnetic anisotropy constant, K^b-a

0.52 MJ/m³ (= 0.76 meV/cell)