NovoMag Database

Material:

Fe₃Ni₃Pt₂

ID:

MMD-2610

Explore database:

Compounds with the same formula: Fe₃Ni₃Pt₂ (1 entry found)

Compounds with the same elements: Fe-Ni-Pt (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	Fe₃Ni₃Pt₂
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)	3.6478
b (Å)	3.6816
c (Å)	7.2305
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	97.105
Density (g/cm³)	12.548

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-152.2 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: Fe₃Ni₃Pt₂	1 entry found
Compounds with the same elements: Fe-Ni-Pt	4 entries found
Binary compounds in Fe-Ni system	17 entries found
Binary compounds in Fe-Pt system	6 entries found
Binary compounds in Ni-Pt system	5 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	11.11 μ_B/cell
Averaged magnetic moment	1.39 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.33 T (= 1058.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	2.60 MJ/m³ (= 1.57 meV/cell)
Magnetic anisotropy constant, K^b-c	-4.36 MJ/m³ (= -2.64 meV/cell)
Magnetic anisotropy constant, K^b-a	-6.95 MJ/m³ (= -4.21 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	1.36

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	2t	0.500000	0.500000	0.253856	2.88	.	.
2	Fe	2t	0.500000	0.500000	0.746144	2.88	.	.
3	Fe	1g	0.000000	0.500000	0.500000	2.67	.	.
4	Ni	1e	0.000000	0.500000	0.000000	0.74	.	.
5	Ni	1d	0.500000	0.000000	0.500000	0.70	.	.
6	Ni	1b	0.500000	0.000000	0.000000	0.72	.	.
7	Pt	2q	0.000000	0.000000	0.249579	0.38	.	.
8	Pt	2q	0.000000	0.000000	0.750421	0.38	.	.

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	3.56	.
1	Fe	2t	3	Fe	1g	2.55	.
1	Fe	2t	4	Ni	1e	2.59	.
1	Fe	2t	5	Ni	1d	2.56	.
1	Fe	2t	6	Ni	1b	2.60	.
1	Fe	2t	7	Pt	2q	2.59	.
1	Fe	2t	8	Pt	2q	4.43	.
2	Fe	2t	3	Fe	1g	2.55	.
2	Fe	2t	4	Ni	1e	2.59	.
2	Fe	2t	5	Ni	1d	2.56	.
2	Fe	2t	6	Ni	1b	2.60	.
2	Fe	2t	7	Pt	2q	4.43	.
2	Fe	2t	8	Pt	2q	2.59	.
3	Fe	1g	4	Ni	1e	3.62	.
3	Fe	1g	5	Ni	1d	2.59	.
3	Fe	1g	6	Ni	1b	4.45	.
3	Fe	1g	7	Pt	2q	2.58	.
3	Fe	1g	8	Pt	2q	2.58	.
4	Ni	1e	5	Ni	1d	4.45	.
4	Ni	1e	6	Ni	1b	2.59	.
4	Ni	1e	7	Pt	2q	2.58	.
4	Ni	1e	8	Pt	2q	2.58	.
5	Ni	1d	6	Ni	1b	3.62	.
5	Ni	1d	7	Pt	2q	2.57	.
5	Ni	1d	8	Pt	2q	2.57	.
6	Ni	1b	7	Pt	2q	2.57	.
6	Ni	1b	8	Pt	2q	2.57	.
7	Pt	2q	8	Pt	2q	3.61	.

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:

Fe3Ni3Pt2

ID:

MMD-2610

Explore database:

Compounds with the same formula: Fe3Ni3Pt2 (1 entry found)

Compounds with the same elements: Fe-Ni-Pt (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

Fe3Ni3Pt2

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)

3.6478

b (Å)

3.6816

c (Å)

7.2305

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

97.105

Density (g/cm3)

12.548

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-152.2 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Fe3Ni3Pt2

1 entry found

Compounds with the same elements: Fe-Ni-Pt

4 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-Pt system

6 entries found

Binary compounds in Ni-Pt system

5 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.11 μB/cell

Averaged magnetic moment

1.39 μB/atom

Magnetic polarization, Js = μ0Ms

1.33 T (= 1058.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

2.60 MJ/m3 (= 1.57 meV/cell)

Magnetic anisotropy constant, Kb-c

-4.36 MJ/m3 (= -2.64 meV/cell)

Magnetic anisotropy constant, Kb-a

-6.95 MJ/m3 (= -4.21 meV/cell)

Magnetic easy axis

Fe₃Ni₃Pt₂

Compounds with the same formula: Fe₃Ni₃Pt₂ (1 entry found)

Fe₃Ni₃Pt₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Ni₃Pt₂

11.11 μ_B/cell

1.39 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.33 T (= 1058.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

2.60 MJ/m³ (= 1.57 meV/cell)

Magnetic anisotropy constant, K^b-c

-4.36 MJ/m³ (= -2.64 meV/cell)

Magnetic anisotropy constant, K^b-a

-6.95 MJ/m³ (= -4.21 meV/cell)