NovoMag Database

Material:

Mn₃CrP₄

ID:

MMD-2896

Explore database:

Compounds with the same formula: Mn₃CrP₄ (1 entry found)

Compounds with the same elements: Mn-Cr-P (3 entries found)

Space group:

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

Structure data:

Normalized formula	Mn₃CrP₄
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)	5.2554
b (Å)	3.1268
c (Å)	5.9092
α (deg.)	90.000
β (deg.)	90.140
γ (deg.)	90.000
Volume (Å³)	97.104
Density (g/cm³)	5.826

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-588.3 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: Mn₃CrP₄	1 entry found
Compounds with the same elements: Mn-Cr-P	3 entries found
Binary compounds in Mn-Cr system	1 entry found
Binary compounds in Mn-P system	11 entries found
Binary compounds in Cr-P system	6 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	5.53 μ_B/cell
Averaged magnetic moment	0.69 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.66 T (= 525.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

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	0.004692	0.500000	0.804480	1.60	.	.
2	Mn	1a	0.495118	0.000000	0.303107	1.58	.	.
3	Mn	1a	0.995050	0.000000	0.197070	1.48	.	.
4	Cr	1b	0.505838	0.500000	0.695627	0.89	.	.
5	P	1b	0.688303	0.500000	0.068584	-0.07	.	.
6	P	1b	0.188361	0.500000	0.430836	-0.07	.	.
7	P	1a	0.309683	0.000000	0.933812	-0.07	.	.
8	P	1a	0.812956	0.000000	0.566484	-0.07	.	.

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	4.21	.
1	Mn	1b	3	Mn	1a	2.80	.
1	Mn	1b	4	Cr	1b	2.70	.
1	Mn	1b	5	P	1b	2.28	.
1	Mn	1b	6	P	1b	2.41	.
1	Mn	1b	7	P	1a	2.36	.
1	Mn	1b	8	P	1a	2.33	.
2	Mn	1a	3	Mn	1a	2.70	.
2	Mn	1a	4	Cr	1b	2.80	.
2	Mn	1a	5	P	1b	2.32	.
2	Mn	1a	6	P	1b	2.37	.
2	Mn	1a	7	P	1a	2.39	.
2	Mn	1a	8	P	1a	2.28	.
3	Mn	1a	4	Cr	1b	4.22	.
3	Mn	1a	5	P	1b	2.37	.
3	Mn	1a	6	P	1b	2.32	.
3	Mn	1a	7	P	1a	2.27	.
3	Mn	1a	8	P	1a	2.39	.
4	Cr	1b	5	P	1b	2.40	.
4	Cr	1b	6	P	1b	2.28	.
4	Cr	1b	7	P	1a	2.34	.
4	Cr	1b	8	P	1a	2.37	.
5	P	1b	6	P	1b	3.39	.
5	P	1b	7	P	1a	2.65	.
5	P	1b	8	P	1a	3.39	.
6	P	1b	7	P	1a	3.39	.
6	P	1b	8	P	1a	2.64	.
7	P	1a	8	P	1a	3.39	.

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) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn3CrP4

ID:

MMD-2896

Explore database:

Compounds with the same formula: Mn3CrP4 (1 entry found)

Compounds with the same elements: Mn-Cr-P (3 entries found)

Space group:

Crystal system

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Mn3CrP4

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)

5.2554

b (Å)

3.1268

c (Å)

5.9092

α (deg.)

90.000

β (deg.)

90.140

γ (deg.)

90.000

Volume (Å3)

97.104

Density (g/cm3)

5.826

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-588.3 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn3CrP4

1 entry found

Compounds with the same elements: Mn-Cr-P

3 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-P system

11 entries found

Binary compounds in Cr-P system

6 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.53 μB/cell

Averaged magnetic moment

0.69 μB/atom

Magnetic polarization, Js = μ0Ms

0.66 T (= 525.2 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Mn₃CrP₄

Compounds with the same formula: Mn₃CrP₄ (1 entry found)

Mn₃CrP₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₃CrP₄

5.53 μ_B/cell

0.69 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.66 T (= 525.2 emu/cm³)

Curie temperature, T_C