NovoMag Database

Material:

MnCrN₂

ID:

MMD-2938

Explore database:

Compounds with the same formula: MnCrN₂ (2 entries found)

Compounds with the same elements: Mn-Cr-N (6 entries found)

Space group:

Crystal system	orthorhombic
Space group number	33
Hermann-Mauguin	Pna2_1
Hall	P 2c -2n
Point group	mm2

Structure data:

Normalized formula	MnCrN₂
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)	5.0842
b (Å)	6.1584
c (Å)	4.9468
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	154.887
Density (g/cm³)	5.787

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-268.6 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: MnCrN₂	2 entries found
Compounds with the same elements: Mn-Cr-N	6 entries found
Binary compounds in Mn-Cr system	1 entry found
Binary compounds in Mn-N system	12 entries found
Binary compounds in Cr-N system	85 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	0.54 μ_B/cell
Averaged magnetic moment	0.03 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.04 T (= 31.8 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	4a	0.944653	0.569528	0.885783	0.10	.	.
2	Mn	4a	0.444653	0.430472	0.114217	0.10	.	.
3	Mn	4a	0.444653	0.930472	0.385783	0.10	.	.
4	Mn	4a	0.944653	0.069528	0.614217	0.10	.	.
5	Cr	4a	0.035104	0.593494	0.354475	0.03	.	.
6	Cr	4a	0.535104	0.406506	0.645525	0.03	.	.
7	Cr	4a	0.535104	0.906506	0.854475	0.03	.	.
8	Cr	4a	0.035104	0.093494	0.145525	0.03	.	.
9	N	4a	0.333648	0.586046	0.858540	-0.01	.	.
10	N	4a	0.833648	0.413954	0.141460	-0.01	.	.
11	N	4a	0.833648	0.913954	0.358540	-0.01	.	.
12	N	4a	0.333648	0.086046	0.641460	-0.01	.	.
13	N	4a	0.408595	0.571008	0.393342	-0.01	.	.
14	N	4a	0.908595	0.428992	0.606658	-0.01	.	.
15	N	4a	0.908595	0.928992	0.893342	-0.01	.	.
16	N	4a	0.408595	0.071008	0.106658	-0.01	.	.

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	4a	2	Mn	4a	2.91	.
1	Mn	4a	3	Mn	4a	4.19	.
1	Mn	4a	4	Mn	4a	3.36	.
1	Mn	4a	5	Cr	4a	2.37	.
1	Mn	4a	6	Cr	4a	2.60	.
1	Mn	4a	7	Cr	4a	2.94	.
1	Mn	4a	8	Cr	4a	3.23	.
1	Mn	4a	9	N	4a	1.98	.
1	Mn	4a	10	N	4a	1.68	.
1	Mn	4a	11	N	4a	3.21	.
1	Mn	4a	12	N	4a	3.77	.
1	Mn	4a	13	N	4a	3.39	.
1	Mn	4a	14	N	4a	1.64	.
1	Mn	4a	15	N	4a	2.22	.
1	Mn	4a	16	N	4a	4.02	.
2	Mn	4a	3	Mn	4a	3.36	.
2	Mn	4a	4	Mn	4a	4.19	.
2	Mn	4a	5	Cr	4a	2.60	.
2	Mn	4a	6	Cr	4a	2.37	.
2	Mn	4a	7	Cr	4a	3.23	.
2	Mn	4a	8	Cr	4a	2.94	.
2	Mn	4a	9	N	4a	1.68	.
2	Mn	4a	10	N	4a	1.98	.
2	Mn	4a	11	N	4a	3.77	.
2	Mn	4a	12	N	4a	3.21	.
2	Mn	4a	13	N	4a	1.64	.
2	Mn	4a	14	N	4a	3.39	.
2	Mn	4a	15	N	4a	4.02	.
2	Mn	4a	16	N	4a	2.22	.
3	Mn	4a	4	Mn	4a	2.91	.
3	Mn	4a	5	Cr	4a	2.94	.
3	Mn	4a	6	Cr	4a	3.23	.
3	Mn	4a	7	Cr	4a	2.37	.
3	Mn	4a	8	Cr	4a	2.60	.
3	Mn	4a	9	N	4a	3.21	.
3	Mn	4a	10	N	4a	3.77	.
3	Mn	4a	11	N	4a	1.98	.
3	Mn	4a	12	N	4a	1.68	.
3	Mn	4a	13	N	4a	2.22	.
3	Mn	4a	14	N	4a	4.02	.
3	Mn	4a	15	N	4a	3.39	.
3	Mn	4a	16	N	4a	1.64	.
4	Mn	4a	5	Cr	4a	3.23	.
4	Mn	4a	6	Cr	4a	2.94	.
4	Mn	4a	7	Cr	4a	2.60	.
4	Mn	4a	8	Cr	4a	2.37	.
4	Mn	4a	9	N	4a	3.77	.
4	Mn	4a	10	N	4a	3.21	.
4	Mn	4a	11	N	4a	1.68	.
4	Mn	4a	12	N	4a	1.98	.
4	Mn	4a	13	N	4a	4.02	.
4	Mn	4a	14	N	4a	2.22	.
4	Mn	4a	15	N	4a	1.64	.
4	Mn	4a	16	N	4a	3.39	.
5	Cr	4a	6	Cr	4a	3.14	.
5	Cr	4a	7	Cr	4a	4.04	.
5	Cr	4a	8	Cr	4a	3.25	.
5	Cr	4a	9	N	4a	2.89	.
5	Cr	4a	10	N	4a	1.84	.
5	Cr	4a	11	N	4a	2.22	.
5	Cr	4a	12	N	4a	3.68	.
5	Cr	4a	13	N	4a	1.91	.
5	Cr	4a	14	N	4a	1.73	.
5	Cr	4a	15	N	4a	3.14	.
5	Cr	4a	16	N	4a	3.71	.
6	Cr	4a	7	Cr	4a	3.25	.
6	Cr	4a	8	Cr	4a	4.04	.
6	Cr	4a	9	N	4a	1.84	.
6	Cr	4a	10	N	4a	2.89	.
6	Cr	4a	11	N	4a	3.68	.
6	Cr	4a	12	N	4a	2.22	.
6	Cr	4a	13	N	4a	1.73	.
6	Cr	4a	14	N	4a	1.91	.
6	Cr	4a	15	N	4a	3.71	.
6	Cr	4a	16	N	4a	3.14	.
7	Cr	4a	8	Cr	4a	3.14	.
7	Cr	4a	9	N	4a	2.22	.
7	Cr	4a	10	N	4a	3.68	.
7	Cr	4a	11	N	4a	2.89	.
7	Cr	4a	12	N	4a	1.84	.
7	Cr	4a	13	N	4a	3.14	.
7	Cr	4a	14	N	4a	3.71	.
7	Cr	4a	15	N	4a	1.91	.
7	Cr	4a	16	N	4a	1.73	.
8	Cr	4a	9	N	4a	3.68	.
8	Cr	4a	10	N	4a	2.22	.
8	Cr	4a	11	N	4a	1.84	.
8	Cr	4a	12	N	4a	2.89	.
8	Cr	4a	13	N	4a	3.71	.
8	Cr	4a	14	N	4a	3.14	.
8	Cr	4a	15	N	4a	1.73	.
8	Cr	4a	16	N	4a	1.91	.
9	N	4a	10	N	4a	3.09	.
9	N	4a	11	N	4a	4.08	.
9	N	4a	12	N	4a	3.26	.
9	N	4a	13	N	4a	2.33	.
9	N	4a	14	N	4a	2.68	.
9	N	4a	15	N	4a	3.03	.
9	N	4a	16	N	4a	3.25	.
10	N	4a	11	N	4a	3.26	.
10	N	4a	12	N	4a	4.08	.
10	N	4a	13	N	4a	2.68	.
10	N	4a	14	N	4a	2.33	.
10	N	4a	15	N	4a	3.25	.
10	N	4a	16	N	4a	3.03	.
11	N	4a	12	N	4a	3.09	.
11	N	4a	13	N	4a	3.03	.
11	N	4a	14	N	4a	3.25	.
11	N	4a	15	N	4a	2.33	.
11	N	4a	16	N	4a	2.68	.
12	N	4a	13	N	4a	3.25	.
12	N	4a	14	N	4a	3.03	.
12	N	4a	15	N	4a	2.68	.
12	N	4a	16	N	4a	2.33	.
13	N	4a	14	N	4a	2.89	.
13	N	4a	15	N	4a	4.18	.
13	N	4a	16	N	4a	3.39	.
14	N	4a	15	N	4a	3.39	.
14	N	4a	16	N	4a	4.18	.
15	N	4a	16	N	4a	2.89	.

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:

Diagram is not available for this entry.

Individual exchange parameters:

Diagram is not available for this entry.

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:

MnCrN2

ID:

MMD-2938

Explore database:

Compounds with the same formula: MnCrN2 (2 entries found)

Compounds with the same elements: Mn-Cr-N (6 entries found)

Space group:

Crystal system

orthorhombic

Space group number

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

MnCrN2

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)

5.0842

b (Å)

6.1584

c (Å)

4.9468

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

154.887

Density (g/cm3)

5.787

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-268.6 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: MnCrN2

2 entries found

Compounds with the same elements: Mn-Cr-N

6 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Cr-N system

85 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.54 μB/cell

Averaged magnetic moment

0.03 μB/atom

Magnetic polarization, Js = μ0Ms

0.04 T (= 31.8 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:

MnCrN₂

Compounds with the same formula: MnCrN₂ (2 entries found)

MnCrN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnCrN₂

0.54 μ_B/cell

0.03 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.04 T (= 31.8 emu/cm³)

Curie temperature, T_C