NovoMag Database

Material:

Mn₃FeP₄

ID:

MMD-2573

Explore database:

Compounds with the same formula: Mn₃FeP₄ (1 entry found)

Compounds with the same elements: Mn-Fe-P (5 entries found)

Space group:

Crystal system	monoclinic
Space group number	6
Hermann-Mauguin	Pm
Hall	P -2y
Point group	m

Structure data:

Normalized formula	Mn₃FeP₄
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	8
Structure search	MP

Lattice parameters:

a (Å)	5.1615
b (Å)	3.1326
c (Å)	5.8108
α (deg.)	90.000
β (deg.)	90.004
γ (deg.)	90.000
Volume (Å³)	93.953
Density (g/cm³)	6.090

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-595.9 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: Mn₃FeP₄	1 entry found
Compounds with the same elements: Mn-Fe-P	5 entries found
Binary compounds in Mn-Fe system	6 entries found
Binary compounds in Mn-P system	11 entries found
Binary compounds in Fe-P system	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	4.50 μ_B/cell
Averaged magnetic moment	0.56 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.56 T (= 445.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.77 MJ/m³ (= -0.45 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.95 MJ/m³ (= -0.56 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.18 MJ/m³ (= -0.10 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	1.76

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	Mn	1b	0.006313	0.500000	0.806686	0.97	.	.
2	Mn	1a	0.496851	0.000000	0.298429	1.41	.	.
3	Mn	1a	0.996410	0.000000	0.199571	1.47	.	.
4	Fe	1b	0.505100	0.500000	0.694685	0.74	.	.
5	P	1b	0.686858	0.500000	0.065516	-0.06	.	.
6	P	1b	0.185848	0.500000	0.434417	-0.06	.	.
7	P	1a	0.312007	0.000000	0.926182	-0.06	.	.
8	P	1a	0.810613	0.000000	0.574514	-0.05	.	.

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	Mn	1b	2	Mn	1a	4.13	.
1	Mn	1b	3	Mn	1a	2.77	.
1	Mn	1b	4	Fe	1b	2.66	.
1	Mn	1b	5	P	1b	2.23	.
1	Mn	1b	6	P	1b	2.35	.
1	Mn	1b	7	P	1a	2.33	.
1	Mn	1b	8	P	1a	2.30	.
2	Mn	1a	3	Mn	1a	2.64	.
2	Mn	1a	4	Fe	1b	2.79	.
2	Mn	1a	5	P	1b	2.29	.
2	Mn	1a	6	P	1b	2.38	.
2	Mn	1a	7	P	1a	2.36	.
2	Mn	1a	8	P	1a	2.28	.
3	Mn	1a	4	Fe	1b	4.14	.
3	Mn	1a	5	P	1b	2.37	.
3	Mn	1a	6	P	1b	2.30	.
3	Mn	1a	7	P	1a	2.28	.
3	Mn	1a	8	P	1a	2.38	.
4	Fe	1b	5	P	1b	2.35	.
4	Fe	1b	6	P	1b	2.24	.
4	Fe	1b	7	P	1a	2.29	.
4	Fe	1b	8	P	1a	2.33	.
5	P	1b	6	P	1b	3.35	.
5	P	1b	7	P	1a	2.62	.
5	P	1b	8	P	1a	3.32	.
6	P	1b	7	P	1a	3.32	.
6	P	1b	8	P	1a	2.62	.
7	P	1a	8	P	1a	3.29	.

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) = (10, 16, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn3FeP4

ID:

MMD-2573

Explore database:

Compounds with the same formula: Mn3FeP4 (1 entry found)

Compounds with the same elements: Mn-Fe-P (5 entries found)

Space group:

Crystal system

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Mn3FeP4

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

8

Structure search

MP

Lattice parameters:

a (Å)

5.1615

b (Å)

3.1326

c (Å)

5.8108

α (deg.)

90.000

β (deg.)

90.004

γ (deg.)

90.000

Volume (Å3)

93.953

Density (g/cm3)

6.090

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-595.9 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn3FeP4

1 entry found

Compounds with the same elements: Mn-Fe-P

5 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-P system

11 entries found

Binary compounds in Fe-P system

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.50 μB/cell

Averaged magnetic moment

0.56 μB/atom

Magnetic polarization, Js = μ0Ms

0.56 T (= 445.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.77 MJ/m3 (= -0.45 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.95 MJ/m3 (= -0.56 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.18 MJ/m3 (= -0.10 meV/cell)

Magnetic easy axis

Mn₃FeP₄

Compounds with the same formula: Mn₃FeP₄ (1 entry found)

Mn₃FeP₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₃FeP₄

4.50 μ_B/cell

0.56 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.56 T (= 445.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.77 MJ/m³ (= -0.45 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.95 MJ/m³ (= -0.56 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.18 MJ/m³ (= -0.10 meV/cell)