NovoMag Database

Material:

Al₂CoN₃

ID:

MMD-1924

Explore database:

Compounds with the same formula: Al₂CoN₃ (1 entry found)

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

Space group:

Crystal system	orthorhombic
Space group number	36
Hermann-Mauguin	Cmc2_1
Hall	C 2c -2
Point group	mm2

Structure data:

Normalized formula	Al₂CoN₃
The number of formula units per unit cell	4
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	9.5786
b (Å)	5.3936
c (Å)	4.9409
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	255.264
Density (g/cm³)	4.031

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-638.5 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: Al₂CoN₃	1 entry 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	8.48 μ_B/cell
Averaged magnetic moment	0.35 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.39 T (= 310.4 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	8b	0.664892	0.668399	0.991075	0.01	.	.
2	Al	8b	0.164892	0.831601	0.991075	0.01	.	.
3	Al	8b	0.835108	0.831601	0.491075	0.01	.	.
4	Al	8b	0.335108	0.668399	0.491075	0.01	.	.
5	Al	8b	0.164892	0.168399	0.991075	0.01	.	.
6	Al	8b	0.664892	0.331601	0.991075	0.01	.	.
7	Al	8b	0.335108	0.331601	0.491075	0.01	.	.
8	Al	8b	0.835108	0.168399	0.491075	0.01	.	.
9	Co	4a	0.656282	0.000000	0.990163	1.49	.	.
10	Co	4a	0.343718	0.000000	0.490163	1.49	.	.
11	Co	4a	0.156282	0.500000	0.990163	1.49	.	.
12	Co	4a	0.843718	0.500000	0.490163	1.49	.	.
13	N	8b	0.667444	0.670354	0.373521	0.10	.	.
14	N	8b	0.167444	0.829646	0.373521	0.10	.	.
15	N	8b	0.832556	0.829646	0.873521	0.10	.	.
16	N	8b	0.332556	0.670354	0.873521	0.10	.	.
17	N	8b	0.676812	0.000000	0.368645	0.04	.	.
18	N	8b	0.323188	0.000000	0.868645	0.04	.	.
19	N	8b	0.167444	0.170354	0.373521	0.10	.	.
20	N	8b	0.667444	0.329646	0.373521	0.10	.	.
21	N	4a	0.332556	0.329646	0.873521	0.10	.	.
22	N	4a	0.832556	0.170354	0.873521	0.10	.	.
23	N	4a	0.176812	0.500000	0.368645	0.04	.	.
24	N	4a	0.823188	0.500000	0.868645	0.04	.	.

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	8b	2	Al	8b	4.87	.
1	Al	8b	3	Al	8b	3.09	.
1	Al	8b	4	Al	8b	4.01	.
1	Al	8b	5	Al	8b	5.50	.
1	Al	8b	6	Al	8b	1.82	.
1	Al	8b	7	Al	8b	4.40	.
1	Al	8b	8	Al	8b	4.00	.
1	Al	8b	9	Co	4a	1.79	.
1	Al	8b	10	Co	4a	4.33	.
1	Al	8b	11	Co	4a	4.79	.
1	Al	8b	12	Co	4a	3.14	.
1	Al	8b	13	N	8b	1.89	.
1	Al	8b	14	N	8b	5.20	.
1	Al	8b	15	N	8b	1.92	.
1	Al	8b	16	N	8b	3.24	.
1	Al	8b	17	N	8b	2.59	.
1	Al	8b	18	N	8b	3.78	.
1	Al	8b	19	N	8b	5.79	.
1	Al	8b	20	N	8b	2.63	.
1	Al	8b	21	N	4a	3.72	.
1	Al	8b	22	N	4a	3.18	.
1	Al	8b	23	N	4a	5.11	.
1	Al	8b	24	N	4a	1.87	.
2	Al	8b	3	Al	8b	4.01	.
2	Al	8b	4	Al	8b	3.09	.
2	Al	8b	5	Al	8b	1.82	.
2	Al	8b	6	Al	8b	5.50	.
2	Al	8b	7	Al	8b	4.00	.
2	Al	8b	8	Al	8b	4.40	.
2	Al	8b	9	Co	4a	4.79	.
2	Al	8b	10	Co	4a	3.14	.
2	Al	8b	11	Co	4a	1.79	.
2	Al	8b	12	Co	4a	4.33	.
2	Al	8b	13	N	8b	5.20	.
2	Al	8b	14	N	8b	1.89	.
2	Al	8b	15	N	8b	3.24	.
2	Al	8b	16	N	8b	1.92	.
2	Al	8b	17	N	8b	5.11	.
2	Al	8b	18	N	8b	1.87	.
2	Al	8b	19	N	8b	2.63	.
2	Al	8b	20	N	8b	5.79	.
2	Al	8b	21	N	4a	3.18	.
2	Al	8b	22	N	4a	3.72	.
2	Al	8b	23	N	4a	2.59	.
2	Al	8b	24	N	4a	3.78	.
3	Al	8b	4	Al	8b	4.87	.
3	Al	8b	5	Al	8b	4.40	.
3	Al	8b	6	Al	8b	4.00	.
3	Al	8b	7	Al	8b	5.50	.
3	Al	8b	8	Al	8b	1.82	.
3	Al	8b	9	Co	4a	3.14	.
3	Al	8b	10	Co	4a	4.79	.
3	Al	8b	11	Co	4a	4.33	.
3	Al	8b	12	Co	4a	1.79	.
3	Al	8b	13	N	8b	1.92	.
3	Al	8b	14	N	8b	3.24	.
3	Al	8b	15	N	8b	1.89	.
3	Al	8b	16	N	8b	5.20	.
3	Al	8b	17	N	8b	1.87	.
3	Al	8b	18	N	8b	5.11	.
3	Al	8b	19	N	8b	3.72	.
3	Al	8b	20	N	8b	3.18	.
3	Al	8b	21	N	4a	5.79	.
3	Al	8b	22	N	4a	2.63	.
3	Al	8b	23	N	4a	3.78	.
3	Al	8b	24	N	4a	2.59	.
4	Al	8b	5	Al	8b	4.00	.
4	Al	8b	6	Al	8b	4.40	.
4	Al	8b	7	Al	8b	1.82	.
4	Al	8b	8	Al	8b	5.50	.
4	Al	8b	9	Co	4a	4.33	.
4	Al	8b	10	Co	4a	1.79	.
4	Al	8b	11	Co	4a	3.14	.
4	Al	8b	12	Co	4a	4.79	.
4	Al	8b	13	N	8b	3.24	.
4	Al	8b	14	N	8b	1.92	.
4	Al	8b	15	N	8b	5.20	.
4	Al	8b	16	N	8b	1.89	.
4	Al	8b	17	N	8b	3.78	.
4	Al	8b	18	N	8b	2.59	.
4	Al	8b	19	N	8b	3.18	.
4	Al	8b	20	N	8b	3.72	.
4	Al	8b	21	N	4a	2.63	.
4	Al	8b	22	N	4a	5.79	.
4	Al	8b	23	N	4a	1.87	.
4	Al	8b	24	N	4a	5.11	.
5	Al	8b	6	Al	8b	4.87	.
5	Al	8b	7	Al	8b	3.09	.
5	Al	8b	8	Al	8b	4.01	.
5	Al	8b	9	Co	4a	4.79	.
5	Al	8b	10	Co	4a	3.14	.
5	Al	8b	11	Co	4a	1.79	.
5	Al	8b	12	Co	4a	4.33	.
5	Al	8b	13	N	8b	5.79	.
5	Al	8b	14	N	8b	2.63	.
5	Al	8b	15	N	8b	3.72	.
5	Al	8b	16	N	8b	3.18	.
5	Al	8b	17	N	8b	5.11	.
5	Al	8b	18	N	8b	1.87	.
5	Al	8b	19	N	8b	1.89	.
5	Al	8b	20	N	8b	5.20	.
5	Al	8b	21	N	4a	1.92	.
5	Al	8b	22	N	4a	3.24	.
5	Al	8b	23	N	4a	2.59	.
5	Al	8b	24	N	4a	3.78	.
6	Al	8b	7	Al	8b	4.01	.
6	Al	8b	8	Al	8b	3.09	.
6	Al	8b	9	Co	4a	1.79	.
6	Al	8b	10	Co	4a	4.33	.
6	Al	8b	11	Co	4a	4.79	.
6	Al	8b	12	Co	4a	3.14	.
6	Al	8b	13	N	8b	2.63	.
6	Al	8b	14	N	8b	5.79	.
6	Al	8b	15	N	8b	3.18	.
6	Al	8b	16	N	8b	3.72	.
6	Al	8b	17	N	8b	2.59	.
6	Al	8b	18	N	8b	3.78	.
6	Al	8b	19	N	8b	5.20	.
6	Al	8b	20	N	8b	1.89	.
6	Al	8b	21	N	4a	3.24	.
6	Al	8b	22	N	4a	1.92	.
6	Al	8b	23	N	4a	5.11	.
6	Al	8b	24	N	4a	1.87	.
7	Al	8b	8	Al	8b	4.87	.
7	Al	8b	9	Co	4a	4.33	.
7	Al	8b	10	Co	4a	1.79	.
7	Al	8b	11	Co	4a	3.14	.
7	Al	8b	12	Co	4a	4.79	.
7	Al	8b	13	N	8b	3.72	.
7	Al	8b	14	N	8b	3.18	.
7	Al	8b	15	N	8b	5.79	.
7	Al	8b	16	N	8b	2.63	.
7	Al	8b	17	N	8b	3.78	.
7	Al	8b	18	N	8b	2.59	.
7	Al	8b	19	N	8b	1.92	.
7	Al	8b	20	N	8b	3.24	.
7	Al	8b	21	N	4a	1.89	.
7	Al	8b	22	N	4a	5.20	.
7	Al	8b	23	N	4a	1.87	.
7	Al	8b	24	N	4a	5.11	.
8	Al	8b	9	Co	4a	3.14	.
8	Al	8b	10	Co	4a	4.79	.
8	Al	8b	11	Co	4a	4.33	.
8	Al	8b	12	Co	4a	1.79	.
8	Al	8b	13	N	8b	3.18	.
8	Al	8b	14	N	8b	3.72	.
8	Al	8b	15	N	8b	2.63	.
8	Al	8b	16	N	8b	5.79	.
8	Al	8b	17	N	8b	1.87	.
8	Al	8b	18	N	8b	5.11	.
8	Al	8b	19	N	8b	3.24	.
8	Al	8b	20	N	8b	1.92	.
8	Al	8b	21	N	4a	5.20	.
8	Al	8b	22	N	4a	1.89	.
8	Al	8b	23	N	4a	3.78	.
8	Al	8b	24	N	4a	2.59	.
9	Co	4a	10	Co	4a	3.88	.
9	Co	4a	11	Co	4a	5.50	.
9	Co	4a	12	Co	4a	4.07	.
9	Co	4a	13	N	8b	2.60	.
9	Co	4a	14	N	8b	5.13	.
9	Co	4a	15	N	8b	2.01	.
9	Co	4a	16	N	8b	3.62	.
9	Co	4a	17	N	8b	1.88	.
9	Co	4a	18	N	8b	3.25	.
9	Co	4a	19	N	8b	5.13	.
9	Co	4a	20	N	8b	2.60	.
9	Co	4a	21	N	4a	3.62	.
9	Co	4a	22	N	4a	2.01	.
9	Co	4a	23	N	4a	5.64	.
9	Co	4a	24	N	4a	3.19	.
10	Co	4a	11	Co	4a	4.07	.
10	Co	4a	12	Co	4a	5.50	.
10	Co	4a	13	N	8b	3.62	.
10	Co	4a	14	N	8b	2.01	.
10	Co	4a	15	N	8b	5.13	.
10	Co	4a	16	N	8b	2.60	.
10	Co	4a	17	N	8b	3.25	.
10	Co	4a	18	N	8b	1.88	.
10	Co	4a	19	N	8b	2.01	.
10	Co	4a	20	N	8b	3.62	.
10	Co	4a	21	N	4a	2.60	.
10	Co	4a	22	N	4a	5.13	.
10	Co	4a	23	N	4a	3.19	.
10	Co	4a	24	N	4a	5.64	.
11	Co	4a	12	Co	4a	3.88	.
11	Co	4a	13	N	8b	5.13	.
11	Co	4a	14	N	8b	2.60	.
11	Co	4a	15	N	8b	3.62	.
11	Co	4a	16	N	8b	2.01	.
11	Co	4a	17	N	8b	5.64	.
11	Co	4a	18	N	8b	3.19	.
11	Co	4a	19	N	8b	2.60	.
11	Co	4a	20	N	8b	5.13	.
11	Co	4a	21	N	4a	2.01	.
11	Co	4a	22	N	4a	3.62	.
11	Co	4a	23	N	4a	1.88	.
11	Co	4a	24	N	4a	3.25	.
12	Co	4a	13	N	8b	2.01	.
12	Co	4a	14	N	8b	3.62	.
12	Co	4a	15	N	8b	2.60	.
12	Co	4a	16	N	8b	5.13	.
12	Co	4a	17	N	8b	3.19	.
12	Co	4a	18	N	8b	5.64	.
12	Co	4a	19	N	8b	3.62	.
12	Co	4a	20	N	8b	2.01	.
12	Co	4a	21	N	4a	5.13	.
12	Co	4a	22	N	4a	2.60	.
12	Co	4a	23	N	4a	3.25	.
12	Co	4a	24	N	4a	1.88	.
13	N	8b	14	N	8b	4.87	.
13	N	8b	15	N	8b	3.06	.
13	N	8b	16	N	8b	4.05	.
13	N	8b	17	N	8b	1.78	.
13	N	8b	18	N	8b	4.47	.
13	N	8b	19	N	8b	5.50	.
13	N	8b	20	N	8b	1.84	.
13	N	8b	21	N	4a	4.45	.
13	N	8b	22	N	4a	3.98	.
13	N	8b	23	N	4a	4.79	.
13	N	8b	24	N	4a	3.01	.
14	N	8b	15	N	8b	4.05	.
14	N	8b	16	N	8b	3.06	.
14	N	8b	17	N	8b	4.79	.
14	N	8b	18	N	8b	3.01	.
14	N	8b	19	N	8b	1.84	.
14	N	8b	20	N	8b	5.50	.
14	N	8b	21	N	4a	3.98	.
14	N	8b	22	N	4a	4.45	.
14	N	8b	23	N	4a	1.78	.
14	N	8b	24	N	4a	4.47	.
15	N	8b	16	N	8b	4.87	.
15	N	8b	17	N	8b	3.01	.
15	N	8b	18	N	8b	4.79	.
15	N	8b	19	N	8b	4.45	.
15	N	8b	20	N	8b	3.98	.
15	N	8b	21	N	4a	5.50	.
15	N	8b	22	N	4a	1.84	.
15	N	8b	23	N	4a	4.47	.
15	N	8b	24	N	4a	1.78	.
16	N	8b	17	N	8b	4.47	.
16	N	8b	18	N	8b	1.78	.
16	N	8b	19	N	8b	3.98	.
16	N	8b	20	N	8b	4.45	.
16	N	8b	21	N	4a	1.84	.
16	N	8b	22	N	4a	5.50	.
16	N	8b	23	N	4a	3.01	.
16	N	8b	24	N	4a	4.79	.
17	N	8b	18	N	8b	4.19	.
17	N	8b	19	N	8b	4.79	.
17	N	8b	20	N	8b	1.78	.
17	N	8b	21	N	4a	4.47	.
17	N	8b	22	N	4a	3.01	.
17	N	8b	23	N	4a	5.50	.
17	N	8b	24	N	4a	3.92	.
18	N	8b	19	N	8b	3.01	.
18	N	8b	20	N	8b	4.47	.
18	N	8b	21	N	4a	1.78	.
18	N	8b	22	N	4a	4.79	.
18	N	8b	23	N	4a	3.92	.
18	N	8b	24	N	4a	5.50	.
19	N	8b	20	N	8b	4.87	.
19	N	8b	21	N	4a	3.06	.
19	N	8b	22	N	4a	4.05	.
19	N	8b	23	N	4a	1.78	.
19	N	8b	24	N	4a	4.47	.
20	N	8b	21	N	4a	4.05	.
20	N	8b	22	N	4a	3.06	.
20	N	8b	23	N	4a	4.79	.
20	N	8b	24	N	4a	3.01	.
21	N	4a	22	N	4a	4.87	.
21	N	4a	23	N	4a	3.01	.
21	N	4a	24	N	4a	4.79	.
22	N	4a	23	N	4a	4.47	.
22	N	4a	24	N	4a	1.78	.
23	N	4a	24	N	4a	4.19	.

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:

Al2CoN3

ID:

MMD-1924

Explore database:

Compounds with the same formula: Al2CoN3 (1 entry found)

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

Space group:

Crystal system

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

Al2CoN3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

9.5786

b (Å)

5.3936

c (Å)

4.9409

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

255.264

Density (g/cm3)

4.031

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-638.5 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Al2CoN3

1 entry 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

8.48 μB/cell

Averaged magnetic moment

0.35 μB/atom

Magnetic polarization, Js = μ0Ms

0.39 T (= 310.4 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:

Al₂CoN₃

Compounds with the same formula: Al₂CoN₃ (1 entry found)

Al₂CoN₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Al₂CoN₃

8.48 μ_B/cell

0.35 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.39 T (= 310.4 emu/cm³)

Curie temperature, T_C