NovoMag Database

Material:

AlCoN₂

ID:

MMD-1923

Explore database:

Compounds with the same formula: AlCoN₂ (2 entries found)

Compounds with the same elements: Al-Co-N (3 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	AlCoN₂
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)	5.3953
b (Å)	6.3026
c (Å)	4.8809
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	165.973
Density (g/cm³)	4.559

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-336.2 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: AlCoN₂	2 entries found
Compounds with the same elements: Al-Co-N	3 entries found
Binary compounds in Al-Co system	9 entries found
Binary compounds in Al-N system	No entries found
Binary compounds in Co-N system	183 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	Al	4a	0.001417	0.587648	0.374739	0.00	.	.
2	Al	4a	0.501417	0.412352	0.625261	0.00	.	.
3	Al	4a	0.501417	0.912352	0.874739	0.00	.	.
4	Al	4a	0.001417	0.087648	0.125261	0.00	.	.
5	Co	4a	0.994568	0.579498	0.876744	0.10	.	.
6	Co	4a	0.494568	0.420502	0.123256	0.10	.	.
7	Co	4a	0.494568	0.920502	0.376744	0.10	.	.
8	Co	4a	0.994568	0.079498	0.623256	0.10	.	.
9	N	4a	0.394542	0.584015	0.376642	0.01	.	.
10	N	4a	0.894542	0.415985	0.623358	0.01	.	.
11	N	4a	0.894542	0.915985	0.876642	0.01	.	.
12	N	4a	0.394542	0.084015	0.123358	0.01	.	.
13	N	4a	0.379474	0.581971	0.870280	0.00	.	.
14	N	4a	0.879474	0.418029	0.129720	0.00	.	.
15	N	4a	0.879474	0.918029	0.370280	0.00	.	.
16	N	4a	0.379474	0.081971	0.629720	0.00	.	.

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	Al	4a	2	Al	4a	3.16	.
1	Al	4a	3	Al	4a	4.17	.
1	Al	4a	4	Al	4a	3.38	.
1	Al	4a	5	Co	4a	2.43	.
1	Al	4a	6	Co	4a	3.11	.
1	Al	4a	7	Co	4a	3.39	.
1	Al	4a	8	Co	4a	3.33	.
1	Al	4a	9	N	4a	2.12	.
1	Al	4a	10	N	4a	1.72	.
1	Al	4a	11	N	4a	3.24	.
1	Al	4a	12	N	4a	3.97	.
1	Al	4a	13	N	4a	3.16	.
1	Al	4a	14	N	4a	1.73	.
1	Al	4a	15	N	4a	2.18	.
1	Al	4a	16	N	4a	3.93	.
2	Al	4a	3	Al	4a	3.38	.
2	Al	4a	4	Al	4a	4.17	.
2	Al	4a	5	Co	4a	3.11	.
2	Al	4a	6	Co	4a	2.43	.
2	Al	4a	7	Co	4a	3.33	.
2	Al	4a	8	Co	4a	3.39	.
2	Al	4a	9	N	4a	1.72	.
2	Al	4a	10	N	4a	2.12	.
2	Al	4a	11	N	4a	3.97	.
2	Al	4a	12	N	4a	3.24	.
2	Al	4a	13	N	4a	1.73	.
2	Al	4a	14	N	4a	3.16	.
2	Al	4a	15	N	4a	3.93	.
2	Al	4a	16	N	4a	2.18	.
3	Al	4a	4	Al	4a	3.16	.
3	Al	4a	5	Co	4a	3.39	.
3	Al	4a	6	Co	4a	3.33	.
3	Al	4a	7	Co	4a	2.43	.
3	Al	4a	8	Co	4a	3.11	.
3	Al	4a	9	N	4a	3.24	.
3	Al	4a	10	N	4a	3.97	.
3	Al	4a	11	N	4a	2.12	.
3	Al	4a	12	N	4a	1.72	.
3	Al	4a	13	N	4a	2.18	.
3	Al	4a	14	N	4a	3.93	.
3	Al	4a	15	N	4a	3.16	.
3	Al	4a	16	N	4a	1.73	.
4	Al	4a	5	Co	4a	3.33	.
4	Al	4a	6	Co	4a	3.39	.
4	Al	4a	7	Co	4a	3.11	.
4	Al	4a	8	Co	4a	2.43	.
4	Al	4a	9	N	4a	3.97	.
4	Al	4a	10	N	4a	3.24	.
4	Al	4a	11	N	4a	1.72	.
4	Al	4a	12	N	4a	2.12	.
4	Al	4a	13	N	4a	3.93	.
4	Al	4a	14	N	4a	2.18	.
4	Al	4a	15	N	4a	1.73	.
4	Al	4a	16	N	4a	3.16	.
5	Co	4a	6	Co	4a	3.12	.
5	Co	4a	7	Co	4a	4.23	.
5	Co	4a	8	Co	4a	3.39	.
5	Co	4a	9	N	4a	3.26	.
5	Co	4a	10	N	4a	1.70	.
5	Co	4a	11	N	4a	2.19	.
5	Co	4a	12	N	4a	3.98	.
5	Co	4a	13	N	4a	2.08	.
5	Co	4a	14	N	4a	1.72	.
5	Co	4a	15	N	4a	3.28	.
5	Co	4a	16	N	4a	3.95	.
6	Co	4a	7	Co	4a	3.39	.
6	Co	4a	8	Co	4a	4.23	.
6	Co	4a	9	N	4a	1.70	.
6	Co	4a	10	N	4a	3.26	.
6	Co	4a	11	N	4a	3.98	.
6	Co	4a	12	N	4a	2.19	.
6	Co	4a	13	N	4a	1.72	.
6	Co	4a	14	N	4a	2.08	.
6	Co	4a	15	N	4a	3.95	.
6	Co	4a	16	N	4a	3.28	.
7	Co	4a	8	Co	4a	3.12	.
7	Co	4a	9	N	4a	2.19	.
7	Co	4a	10	N	4a	3.98	.
7	Co	4a	11	N	4a	3.26	.
7	Co	4a	12	N	4a	1.70	.
7	Co	4a	13	N	4a	3.28	.
7	Co	4a	14	N	4a	3.95	.
7	Co	4a	15	N	4a	2.08	.
7	Co	4a	16	N	4a	1.72	.
8	Co	4a	9	N	4a	3.98	.
8	Co	4a	10	N	4a	2.19	.
8	Co	4a	11	N	4a	1.70	.
8	Co	4a	12	N	4a	3.26	.
8	Co	4a	13	N	4a	3.95	.
8	Co	4a	14	N	4a	3.28	.
8	Co	4a	15	N	4a	1.72	.
8	Co	4a	16	N	4a	2.08	.
9	N	4a	10	N	4a	3.14	.
9	N	4a	11	N	4a	4.20	.
9	N	4a	12	N	4a	3.39	.
9	N	4a	13	N	4a	2.41	.
9	N	4a	14	N	4a	3.06	.
9	N	4a	15	N	4a	3.36	.
9	N	4a	16	N	4a	3.37	.
10	N	4a	11	N	4a	3.39	.
10	N	4a	12	N	4a	4.20	.
10	N	4a	13	N	4a	3.06	.
10	N	4a	14	N	4a	2.41	.
10	N	4a	15	N	4a	3.37	.
10	N	4a	16	N	4a	3.36	.
11	N	4a	12	N	4a	3.14	.
11	N	4a	13	N	4a	3.36	.
11	N	4a	14	N	4a	3.37	.
11	N	4a	15	N	4a	2.41	.
11	N	4a	16	N	4a	3.06	.
12	N	4a	13	N	4a	3.37	.
12	N	4a	14	N	4a	3.36	.
12	N	4a	15	N	4a	3.06	.
12	N	4a	16	N	4a	2.41	.
13	N	4a	14	N	4a	3.15	.
13	N	4a	15	N	4a	4.21	.
13	N	4a	16	N	4a	3.36	.
14	N	4a	15	N	4a	3.36	.
14	N	4a	16	N	4a	4.21	.
15	N	4a	16	N	4a	3.15	.

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:

AlCoN2

ID:

MMD-1923

Explore database:

Compounds with the same formula: AlCoN2 (2 entries found)

Compounds with the same elements: Al-Co-N (3 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

AlCoN2

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)

5.3953

b (Å)

6.3026

c (Å)

4.8809

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

165.973

Density (g/cm3)

4.559

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-336.2 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: AlCoN2

2 entries found

Compounds with the same elements: Al-Co-N

3 entries found

Binary compounds in Al-Co system

9 entries found

Binary compounds in Al-N system

No entries found

Binary compounds in Co-N system

183 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:

AlCoN₂

Compounds with the same formula: AlCoN₂ (2 entries found)

AlCoN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: AlCoN₂

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