NovoMag Database

Material:

Fe₃Si₂Ni₃

ID:

MMD-2634

Explore database:

Compounds with the same formula: Fe₃Si₂Ni₃ (1 entry found)

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

Space group:

Crystal system	orthorhombic
Space group number	47
Hermann-Mauguin	Pmmm
Hall	-P 2 2
Point group	mmm

Structure data:

Normalized formula	Fe₃Si₂Ni₃
The number of formula units per unit cell	1
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	6
Structure search	MP

Lattice parameters:

a (Å)	3.4612
b (Å)	3.6246
c (Å)	7.0498
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	88.444
Density (g/cm³)	7.506

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-321.8 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: Fe₃Si₂Ni₃	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	6.46 μ_B/cell
Averaged magnetic moment	0.81 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.85 T (= 676.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.76 MJ/m³ (= 0.42 meV/cell)
Magnetic anisotropy constant, K^b-c	0.26 MJ/m³ (= 0.15 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.50 MJ/m³ (= -0.28 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	1.16

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	2t	0.500000	0.500000	0.253173	2.04	.	.
2	Fe	2t	0.500000	0.500000	0.746827	2.04	.	.
3	Fe	1g	0.000000	0.500000	0.500000	2.09	.	.
4	Si	2q	0.000000	0.000000	0.247140	-0.08	.	.
5	Si	2q	0.000000	0.000000	0.752860	-0.08	.	.
6	Ni	1e	0.000000	0.500000	0.000000	0.18	.	.
7	Ni	1b	0.500000	0.000000	0.000000	0.21	.	.
8	Ni	1d	0.500000	0.000000	0.500000	0.18	.	.

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	2t	2	Fe	2t	3.48	.
1	Fe	2t	3	Fe	1g	2.45	.
1	Fe	2t	4	Si	2q	2.51	.
1	Fe	2t	5	Si	2q	4.32	.
1	Fe	2t	6	Ni	1e	2.49	.
1	Fe	2t	7	Ni	1b	2.54	.
1	Fe	2t	8	Ni	1d	2.51	.
2	Fe	2t	3	Fe	1g	2.45	.
2	Fe	2t	4	Si	2q	4.32	.
2	Fe	2t	5	Si	2q	2.51	.
2	Fe	2t	6	Ni	1e	2.49	.
2	Fe	2t	7	Ni	1b	2.54	.
2	Fe	2t	8	Ni	1d	2.51	.
3	Fe	1g	4	Si	2q	2.54	.
3	Fe	1g	5	Si	2q	2.54	.
3	Fe	1g	6	Ni	1e	3.52	.
3	Fe	1g	7	Ni	1b	4.32	.
3	Fe	1g	8	Ni	1d	2.51	.
4	Si	2q	5	Si	2q	3.48	.
4	Si	2q	6	Ni	1e	2.51	.
4	Si	2q	7	Ni	1b	2.46	.
4	Si	2q	8	Ni	1d	2.48	.
5	Si	2q	6	Ni	1e	2.51	.
5	Si	2q	7	Ni	1b	2.46	.
5	Si	2q	8	Ni	1d	2.48	.
6	Ni	1e	7	Ni	1b	2.51	.
6	Ni	1e	8	Ni	1d	4.32	.
7	Ni	1b	8	Ni	1d	3.52	.

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) = (18, 18, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Fe3Si2Ni3

ID:

MMD-2634

Explore database:

Compounds with the same formula: Fe3Si2Ni3 (1 entry found)

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

Space group:

Crystal system

orthorhombic

Space group number

47

Hermann-Mauguin

Pmmm

Hall

-P 2 2

Point group

mmm

Structure data:

Normalized formula

Fe3Si2Ni3

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.4612

b (Å)

3.6246

c (Å)

7.0498

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

88.444

Density (g/cm3)

7.506

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-321.8 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Fe3Si2Ni3

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

6.46 μB/cell

Averaged magnetic moment

0.81 μB/atom

Magnetic polarization, Js = μ0Ms

0.85 T (= 676.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.76 MJ/m3 (= 0.42 meV/cell)

Magnetic anisotropy constant, Kb-c

0.26 MJ/m3 (= 0.15 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.50 MJ/m3 (= -0.28 meV/cell)

Magnetic easy axis

Fe₃Si₂Ni₃

Compounds with the same formula: Fe₃Si₂Ni₃ (1 entry found)

Fe₃Si₂Ni₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Si₂Ni₃

6.46 μ_B/cell

0.81 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.85 T (= 676.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.76 MJ/m³ (= 0.42 meV/cell)

Magnetic anisotropy constant, K^b-c

0.26 MJ/m³ (= 0.15 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.50 MJ/m³ (= -0.28 meV/cell)