NovoMag Database

Material:

Fe₂SiNi

ID:

MMD-2507

Explore database:

Compounds with the same formula: Fe₂SiNi (1 entry found)

Compounds with the same elements: Fe-Si-Ni (4 entries found)

Space group:

Crystal system	cubic
Space group number	216
Hermann-Mauguin	F-43m
Hall	F -4 2 3
Point group	-43m

Structure data:

Normalized formula	Fe₂SiNi
The number of formula units per unit cell	4
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)	5.6391
b (Å)	5.6391
c (Å)	5.6391
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	179.316
Density (g/cm³)	7.352

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-302.1 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: Fe₂SiNi	1 entry found
Compounds with the same elements: Fe-Si-Ni	4 entries found
Binary compounds in Fe-Si system	47 entries found
Binary compounds in Fe-Ni system	17 entries found
Binary compounds in Si-Ni system	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	19.10 μ_B/cell
Averaged magnetic moment	1.19 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.24 T (= 986.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	-0.00 MJ/m³ (= -0.00 meV/cell)
Magnetic easy axis	<111>
Magnetic hardness parameter, κ	0.02

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	4a	0.000000	0.000000	0.000000	1.76	.	.
2	Fe	4a	0.500000	0.500000	0.000000	1.76	.	.
3	Fe	4a	0.500000	0.000000	0.500000	1.76	.	.
4	Fe	4a	0.000000	0.500000	0.500000	1.76	.	.
5	Fe	4d	0.250000	0.250000	0.750000	2.58	.	.
6	Fe	4d	0.250000	0.750000	0.250000	2.58	.	.
7	Fe	4d	0.750000	0.250000	0.250000	2.58	.	.
8	Fe	4d	0.750000	0.750000	0.750000	2.58	.	.
9	Si	4c	0.250000	0.250000	0.250000	-0.02	.	.
10	Si	4c	0.750000	0.750000	0.250000	-0.02	.	.
11	Si	4c	0.750000	0.250000	0.750000	-0.02	.	.
12	Si	4c	0.250000	0.750000	0.750000	-0.02	.	.
13	Ni	4b	0.000000	0.000000	0.500000	0.46	.	.
14	Ni	4b	0.500000	0.000000	0.000000	0.46	.	.
15	Ni	4b	0.000000	0.500000	0.000000	0.46	.	.
16	Ni	4b	0.500000	0.500000	0.500000	0.46	.	.

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	4a	2	Fe	4a	3.99	.
1	Fe	4a	3	Fe	4a	3.99	.
1	Fe	4a	4	Fe	4a	3.99	.
1	Fe	4a	5	Fe	4d	2.44	.
1	Fe	4a	6	Fe	4d	2.44	.
1	Fe	4a	7	Fe	4d	2.44	.
1	Fe	4a	8	Fe	4d	2.44	.
1	Fe	4a	9	Si	4c	2.44	.
1	Fe	4a	10	Si	4c	2.44	.
1	Fe	4a	11	Si	4c	2.44	.
1	Fe	4a	12	Si	4c	2.44	.
1	Fe	4a	13	Ni	4b	2.82	.
1	Fe	4a	14	Ni	4b	2.82	.
1	Fe	4a	15	Ni	4b	2.82	.
1	Fe	4a	16	Ni	4b	4.88	.
2	Fe	4a	3	Fe	4a	3.99	.
2	Fe	4a	4	Fe	4a	3.99	.
2	Fe	4a	5	Fe	4d	2.44	.
2	Fe	4a	6	Fe	4d	2.44	.
2	Fe	4a	7	Fe	4d	2.44	.
2	Fe	4a	8	Fe	4d	2.44	.
2	Fe	4a	9	Si	4c	2.44	.
2	Fe	4a	10	Si	4c	2.44	.
2	Fe	4a	11	Si	4c	2.44	.
2	Fe	4a	12	Si	4c	2.44	.
2	Fe	4a	13	Ni	4b	4.88	.
2	Fe	4a	14	Ni	4b	2.82	.
2	Fe	4a	15	Ni	4b	2.82	.
2	Fe	4a	16	Ni	4b	2.82	.
3	Fe	4a	4	Fe	4a	3.99	.
3	Fe	4a	5	Fe	4d	2.44	.
3	Fe	4a	6	Fe	4d	2.44	.
3	Fe	4a	7	Fe	4d	2.44	.
3	Fe	4a	8	Fe	4d	2.44	.
3	Fe	4a	9	Si	4c	2.44	.
3	Fe	4a	10	Si	4c	2.44	.
3	Fe	4a	11	Si	4c	2.44	.
3	Fe	4a	12	Si	4c	2.44	.
3	Fe	4a	13	Ni	4b	2.82	.
3	Fe	4a	14	Ni	4b	2.82	.
3	Fe	4a	15	Ni	4b	4.88	.
3	Fe	4a	16	Ni	4b	2.82	.
4	Fe	4a	5	Fe	4d	2.44	.
4	Fe	4a	6	Fe	4d	2.44	.
4	Fe	4a	7	Fe	4d	2.44	.
4	Fe	4a	8	Fe	4d	2.44	.
4	Fe	4a	9	Si	4c	2.44	.
4	Fe	4a	10	Si	4c	2.44	.
4	Fe	4a	11	Si	4c	2.44	.
4	Fe	4a	12	Si	4c	2.44	.
4	Fe	4a	13	Ni	4b	2.82	.
4	Fe	4a	14	Ni	4b	4.88	.
4	Fe	4a	15	Ni	4b	2.82	.
4	Fe	4a	16	Ni	4b	2.82	.
5	Fe	4d	6	Fe	4d	3.99	.
5	Fe	4d	7	Fe	4d	3.99	.
5	Fe	4d	8	Fe	4d	3.99	.
5	Fe	4d	9	Si	4c	2.82	.
5	Fe	4d	10	Si	4c	4.88	.
5	Fe	4d	11	Si	4c	2.82	.
5	Fe	4d	12	Si	4c	2.82	.
5	Fe	4d	13	Ni	4b	2.44	.
5	Fe	4d	14	Ni	4b	2.44	.
5	Fe	4d	15	Ni	4b	2.44	.
5	Fe	4d	16	Ni	4b	2.44	.
6	Fe	4d	7	Fe	4d	3.99	.
6	Fe	4d	8	Fe	4d	3.99	.
6	Fe	4d	9	Si	4c	2.82	.
6	Fe	4d	10	Si	4c	2.82	.
6	Fe	4d	11	Si	4c	4.88	.
6	Fe	4d	12	Si	4c	2.82	.
6	Fe	4d	13	Ni	4b	2.44	.
6	Fe	4d	14	Ni	4b	2.44	.
6	Fe	4d	15	Ni	4b	2.44	.
6	Fe	4d	16	Ni	4b	2.44	.
7	Fe	4d	8	Fe	4d	3.99	.
7	Fe	4d	9	Si	4c	2.82	.
7	Fe	4d	10	Si	4c	2.82	.
7	Fe	4d	11	Si	4c	2.82	.
7	Fe	4d	12	Si	4c	4.88	.
7	Fe	4d	13	Ni	4b	2.44	.
7	Fe	4d	14	Ni	4b	2.44	.
7	Fe	4d	15	Ni	4b	2.44	.
7	Fe	4d	16	Ni	4b	2.44	.
8	Fe	4d	9	Si	4c	4.88	.
8	Fe	4d	10	Si	4c	2.82	.
8	Fe	4d	11	Si	4c	2.82	.
8	Fe	4d	12	Si	4c	2.82	.
8	Fe	4d	13	Ni	4b	2.44	.
8	Fe	4d	14	Ni	4b	2.44	.
8	Fe	4d	15	Ni	4b	2.44	.
8	Fe	4d	16	Ni	4b	2.44	.
9	Si	4c	10	Si	4c	3.99	.
9	Si	4c	11	Si	4c	3.99	.
9	Si	4c	12	Si	4c	3.99	.
9	Si	4c	13	Ni	4b	2.44	.
9	Si	4c	14	Ni	4b	2.44	.
9	Si	4c	15	Ni	4b	2.44	.
9	Si	4c	16	Ni	4b	2.44	.
10	Si	4c	11	Si	4c	3.99	.
10	Si	4c	12	Si	4c	3.99	.
10	Si	4c	13	Ni	4b	2.44	.
10	Si	4c	14	Ni	4b	2.44	.
10	Si	4c	15	Ni	4b	2.44	.
10	Si	4c	16	Ni	4b	2.44	.
11	Si	4c	12	Si	4c	3.99	.
11	Si	4c	13	Ni	4b	2.44	.
11	Si	4c	14	Ni	4b	2.44	.
11	Si	4c	15	Ni	4b	2.44	.
11	Si	4c	16	Ni	4b	2.44	.
12	Si	4c	13	Ni	4b	2.44	.
12	Si	4c	14	Ni	4b	2.44	.
12	Si	4c	15	Ni	4b	2.44	.
12	Si	4c	16	Ni	4b	2.44	.
13	Ni	4b	14	Ni	4b	3.99	.
13	Ni	4b	15	Ni	4b	3.99	.
13	Ni	4b	16	Ni	4b	3.99	.
14	Ni	4b	15	Ni	4b	3.99	.
14	Ni	4b	16	Ni	4b	3.99	.
15	Ni	4b	16	Ni	4b	3.99	.

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) = (12, 12, 12) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Fe2SiNi

ID:

MMD-2507

Explore database:

Compounds with the same formula: Fe2SiNi (1 entry found)

Compounds with the same elements: Fe-Si-Ni (4 entries found)

Space group:

Crystal system

cubic

Space group number

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

Structure data:

Normalized formula

Fe2SiNi

The number of formula units per unit cell

4

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)

5.6391

b (Å)

5.6391

c (Å)

5.6391

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

179.316

Density (g/cm3)

7.352

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-302.1 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Fe2SiNi

1 entry found

Compounds with the same elements: Fe-Si-Ni

4 entries found

Binary compounds in Fe-Si system

47 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Si-Ni system

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.10 μB/cell

Averaged magnetic moment

1.19 μB/atom

Magnetic polarization, Js = μ0Ms

1.24 T (= 986.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.02

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

Fe₂SiNi

Compounds with the same formula: Fe₂SiNi (1 entry found)

Fe₂SiNi

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₂SiNi

19.10 μ_B/cell

1.19 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.24 T (= 986.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

-0.00 MJ/m³ (= -0.00 meV/cell)