NovoMag Database

Material:

TiCoN₂

ID:

MMD-1934

Explore database:

Compounds with the same formula: TiCoN₂ (2 entries found)

Compounds with the same elements: Ti-Co-N (4 entries found)

Space group:

Crystal system	orthorhombic
Space group number	62
Hermann-Mauguin	Pnma
Hall	-P 2ac 2n
Point group	mmm

Structure data:

Normalized formula	TiCoN₂
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)	5.7529
b (Å)	4.1214
c (Å)	6.8380
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	162.127
Density (g/cm³)	5.523

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-702.2 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: TiCoN₂	2 entries found
Compounds with the same elements: Ti-Co-N	4 entries found
Binary compounds in Ti-Co system	7 entries found
Binary compounds in Ti-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	3.27 μ_B/cell
Averaged magnetic moment	0.20 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.24 T (= 191.0 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	Ti	4c	0.750000	0.614888	0.622488	-0.00	.	.
2	Ti	4c	0.250000	0.385112	0.377512	-0.00	.	.
3	Ti	4c	0.250000	0.885112	0.122488	-0.00	.	.
4	Ti	4c	0.750000	0.114888	0.877512	-0.00	.	.
5	Co	4c	0.750000	0.562792	0.156294	0.71	.	.
6	Co	4c	0.250000	0.437208	0.843706	0.71	.	.
7	Co	4c	0.250000	0.937208	0.656294	0.71	.	.
8	Co	4c	0.750000	0.062792	0.343706	0.71	.	.
9	N	4c	0.250000	0.605954	0.604326	0.03	.	.
10	N	4c	0.750000	0.394046	0.395674	0.03	.	.
11	N	4c	0.750000	0.894046	0.104326	0.03	.	.
12	N	4c	0.250000	0.105954	0.895674	0.03	.	.
13	N	4c	0.250000	0.541452	0.121663	0.02	.	.
14	N	4c	0.750000	0.458548	0.878337	0.02	.	.
15	N	4c	0.750000	0.958548	0.621663	0.02	.	.
16	N	4c	0.250000	0.041452	0.378337	0.02	.	.

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	Ti	4c	2	Ti	4c	3.46	.
1	Ti	4c	3	Ti	4c	4.60	.
1	Ti	4c	4	Ti	4c	2.70	.
1	Ti	4c	5	Co	4c	3.20	.
1	Ti	4c	6	Co	4c	3.33	.
1	Ti	4c	7	Co	4c	3.18	.
1	Ti	4c	8	Co	4c	2.65	.
1	Ti	4c	9	N	4c	2.88	.
1	Ti	4c	10	N	4c	1.80	.
1	Ti	4c	11	N	4c	3.49	.
1	Ti	4c	12	N	4c	3.98	.
1	Ti	4c	13	N	4c	4.47	.
1	Ti	4c	14	N	4c	1.86	.
1	Ti	4c	15	N	4c	1.42	.
1	Ti	4c	16	N	4c	3.76	.
2	Ti	4c	3	Ti	4c	2.70	.
2	Ti	4c	4	Ti	4c	4.60	.
2	Ti	4c	5	Co	4c	3.33	.
2	Ti	4c	6	Co	4c	3.20	.
2	Ti	4c	7	Co	4c	2.65	.
2	Ti	4c	8	Co	4c	3.18	.
2	Ti	4c	9	N	4c	1.80	.
2	Ti	4c	10	N	4c	2.88	.
2	Ti	4c	11	N	4c	3.98	.
2	Ti	4c	12	N	4c	3.49	.
2	Ti	4c	13	N	4c	1.86	.
2	Ti	4c	14	N	4c	4.47	.
2	Ti	4c	15	N	4c	3.76	.
2	Ti	4c	16	N	4c	1.42	.
3	Ti	4c	4	Ti	4c	3.46	.
3	Ti	4c	5	Co	4c	3.18	.
3	Ti	4c	6	Co	4c	2.65	.
3	Ti	4c	7	Co	4c	3.20	.
3	Ti	4c	8	Co	4c	3.33	.
3	Ti	4c	9	N	4c	3.49	.
3	Ti	4c	10	N	4c	3.98	.
3	Ti	4c	11	N	4c	2.88	.
3	Ti	4c	12	N	4c	1.80	.
3	Ti	4c	13	N	4c	1.42	.
3	Ti	4c	14	N	4c	3.76	.
3	Ti	4c	15	N	4c	4.47	.
3	Ti	4c	16	N	4c	1.86	.
4	Ti	4c	5	Co	4c	2.65	.
4	Ti	4c	6	Co	4c	3.18	.
4	Ti	4c	7	Co	4c	3.33	.
4	Ti	4c	8	Co	4c	3.20	.
4	Ti	4c	9	N	4c	3.98	.
4	Ti	4c	10	N	4c	3.49	.
4	Ti	4c	11	N	4c	1.80	.
4	Ti	4c	12	N	4c	2.88	.
4	Ti	4c	13	N	4c	3.76	.
4	Ti	4c	14	N	4c	1.42	.
4	Ti	4c	15	N	4c	1.86	.
4	Ti	4c	16	N	4c	4.47	.
5	Co	4c	6	Co	4c	3.62	.
5	Co	4c	7	Co	4c	4.73	.
5	Co	4c	8	Co	4c	2.43	.
5	Co	4c	9	N	4c	4.21	.
5	Co	4c	10	N	4c	1.78	.
5	Co	4c	11	N	4c	1.41	.
5	Co	4c	12	N	4c	3.87	.
5	Co	4c	13	N	4c	2.89	.
5	Co	4c	14	N	4c	1.95	.
5	Co	4c	15	N	4c	3.58	.
5	Co	4c	16	N	4c	3.80	.
6	Co	4c	7	Co	4c	2.43	.
6	Co	4c	8	Co	4c	4.73	.
6	Co	4c	9	N	4c	1.78	.
6	Co	4c	10	N	4c	4.21	.
6	Co	4c	11	N	4c	3.87	.
6	Co	4c	12	N	4c	1.41	.
6	Co	4c	13	N	4c	1.95	.
6	Co	4c	14	N	4c	2.89	.
6	Co	4c	15	N	4c	3.80	.
6	Co	4c	16	N	4c	3.58	.
7	Co	4c	8	Co	4c	3.62	.
7	Co	4c	9	N	4c	1.41	.
7	Co	4c	10	N	4c	3.87	.
7	Co	4c	11	N	4c	4.21	.
7	Co	4c	12	N	4c	1.78	.
7	Co	4c	13	N	4c	3.58	.
7	Co	4c	14	N	4c	3.80	.
7	Co	4c	15	N	4c	2.89	.
7	Co	4c	16	N	4c	1.95	.
8	Co	4c	9	N	4c	3.87	.
8	Co	4c	10	N	4c	1.41	.
8	Co	4c	11	N	4c	1.78	.
8	Co	4c	12	N	4c	4.21	.
8	Co	4c	13	N	4c	3.80	.
8	Co	4c	14	N	4c	3.58	.
8	Co	4c	15	N	4c	1.95	.
8	Co	4c	16	N	4c	2.89	.
9	N	4c	10	N	4c	3.33	.
9	N	4c	11	N	4c	4.62	.
9	N	4c	12	N	4c	2.87	.
9	N	4c	13	N	4c	3.31	.
9	N	4c	14	N	4c	3.49	.
9	N	4c	15	N	4c	3.22	.
9	N	4c	16	N	4c	2.37	.
10	N	4c	11	N	4c	2.87	.
10	N	4c	12	N	4c	4.62	.
10	N	4c	13	N	4c	3.49	.
10	N	4c	14	N	4c	3.31	.
10	N	4c	15	N	4c	2.37	.
10	N	4c	16	N	4c	3.22	.
11	N	4c	12	N	4c	3.33	.
11	N	4c	13	N	4c	3.22	.
11	N	4c	14	N	4c	2.37	.
11	N	4c	15	N	4c	3.31	.
11	N	4c	16	N	4c	3.49	.
12	N	4c	13	N	4c	2.37	.
12	N	4c	14	N	4c	3.22	.
12	N	4c	15	N	4c	3.49	.
12	N	4c	16	N	4c	3.31	.
13	N	4c	14	N	4c	3.34	.
13	N	4c	15	N	4c	4.79	.
13	N	4c	16	N	4c	2.71	.
14	N	4c	15	N	4c	2.71	.
14	N	4c	16	N	4c	4.79	.
15	N	4c	16	N	4c	3.34	.

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:

TiCoN2

ID:

MMD-1934

Explore database:

Compounds with the same formula: TiCoN2 (2 entries found)

Compounds with the same elements: Ti-Co-N (4 entries found)

Space group:

Crystal system

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

TiCoN2

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)

5.7529

b (Å)

4.1214

c (Å)

6.8380

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

162.127

Density (g/cm3)

5.523

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-702.2 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: TiCoN2

2 entries found

Compounds with the same elements: Ti-Co-N

4 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-N system

No entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.27 μB/cell

Averaged magnetic moment

0.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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:

TiCoN₂

Compounds with the same formula: TiCoN₂ (2 entries found)

TiCoN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: TiCoN₂

3.27 μ_B/cell

0.20 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.24 T (= 191.0 emu/cm³)

Curie temperature, T_C