NovoMag Database

Material:

Ti₃Co₅B₂

ID:

MMD-2002

Explore database:

Compounds with the same formula: Ti₃Co₅B₂ (1 entry found)

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

Space group:

Crystal system	tetragonal
Space group number	127
Hermann-Mauguin	P4/mbm
Hall	-P 4 2ab
Point group	4/mmm

Structure data:

Normalized formula	Ti₃Co₅B₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	8.4375
b (Å)	8.4375
c (Å)	3.0579
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	217.696
Density (g/cm³)	7.016

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-564.2 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Ti₃Co₅B₂	1 entry found
Compounds with the same elements: Ti-Co-B	4 entries found
Binary compounds in Ti-Co system	7 entries found
Binary compounds in Ti-B system	No entries found
Binary compounds in Co-B system	6 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	non-magnetic
Total magnetic moment	0.00 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 emu/cm³)

Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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	2a	0.000000	0.000000	0.000000	0.00	.	.
2	Ti	2a	0.500000	0.500000	0.000000	0.00	.	.
3	Ti	4g	0.825325	0.325325	0.000000	0.00	.	.
4	Ti	4g	0.325325	0.174675	0.000000	0.00	.	.
5	Ti	4g	0.674675	0.825325	0.000000	0.00	.	.
6	Ti	4g	0.174675	0.674675	0.000000	0.00	.	.
7	Co	2c	0.500000	0.000000	0.500000	-0.00	.	.
8	Co	2c	0.000000	0.500000	0.500000	-0.00	.	.
9	Co	8j	0.070813	0.220535	0.500000	0.00	.	.
10	Co	8j	0.220535	0.929187	0.500000	0.00	.	.
11	Co	8j	0.779465	0.070813	0.500000	0.00	.	.
12	Co	8j	0.929187	0.779465	0.500000	0.00	.	.
13	Co	8j	0.429187	0.720535	0.500000	0.00	.	.
14	Co	8j	0.570813	0.279465	0.500000	0.00	.	.
15	Co	8j	0.720535	0.570813	0.500000	0.00	.	.
16	Co	8j	0.279465	0.429187	0.500000	0.00	.	.
17	B	4g	0.620110	0.120110	0.000000	-0.00	.	.
18	B	4g	0.120110	0.379890	0.000000	-0.00	.	.
19	B	4g	0.879890	0.620110	0.000000	-0.00	.	.
20	B	4g	0.379890	0.879890	0.000000	-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	Ti	2a	2	Ti	2a	5.97	.
1	Ti	2a	3	Ti	4g	3.12	.
1	Ti	2a	4	Ti	4g	3.12	.
1	Ti	2a	5	Ti	4g	3.12	.
1	Ti	2a	6	Ti	4g	3.12	.
1	Ti	2a	7	Co	2c	4.49	.
1	Ti	2a	8	Co	2c	4.49	.
1	Ti	2a	9	Co	8j	2.48	.
1	Ti	2a	10	Co	8j	2.48	.
1	Ti	2a	11	Co	8j	2.48	.
1	Ti	2a	12	Co	8j	2.48	.
1	Ti	2a	13	Co	8j	4.58	.
1	Ti	2a	14	Co	8j	4.58	.
1	Ti	2a	15	Co	8j	4.58	.
1	Ti	2a	16	Co	8j	4.58	.
1	Ti	2a	17	B	4g	3.36	.
1	Ti	2a	18	B	4g	3.36	.
1	Ti	2a	19	B	4g	3.36	.
1	Ti	2a	20	B	4g	3.36	.
2	Ti	2a	3	Ti	4g	3.12	.
2	Ti	2a	4	Ti	4g	3.12	.
2	Ti	2a	5	Ti	4g	3.12	.
2	Ti	2a	6	Ti	4g	3.12	.
2	Ti	2a	7	Co	2c	4.49	.
2	Ti	2a	8	Co	2c	4.49	.
2	Ti	2a	9	Co	8j	4.58	.
2	Ti	2a	10	Co	8j	4.58	.
2	Ti	2a	11	Co	8j	4.58	.
2	Ti	2a	12	Co	8j	4.58	.
2	Ti	2a	13	Co	8j	2.48	.
2	Ti	2a	14	Co	8j	2.48	.
2	Ti	2a	15	Co	8j	2.48	.
2	Ti	2a	16	Co	8j	2.48	.
2	Ti	2a	17	B	4g	3.36	.
2	Ti	2a	18	B	4g	3.36	.
2	Ti	2a	19	B	4g	3.36	.
2	Ti	2a	20	B	4g	3.36	.
3	Ti	4g	4	Ti	4g	4.41	.
3	Ti	4g	5	Ti	4g	4.41	.
3	Ti	4g	6	Ti	4g	4.17	.
3	Ti	4g	7	Co	2c	4.17	.
3	Ti	4g	8	Co	2c	2.58	.
3	Ti	4g	9	Co	8j	2.72	.
3	Ti	4g	10	Co	8j	4.96	.
3	Ti	4g	11	Co	8j	2.66	.
3	Ti	4g	12	Co	8j	4.22	.
3	Ti	4g	13	Co	8j	4.96	.
3	Ti	4g	14	Co	8j	2.66	.
3	Ti	4g	15	Co	8j	2.72	.
3	Ti	4g	16	Co	8j	4.22	.
3	Ti	4g	17	B	4g	2.45	.
3	Ti	4g	18	B	4g	2.53	.
3	Ti	4g	19	B	4g	2.53	.
3	Ti	4g	20	B	4g	5.32	.
4	Ti	4g	5	Ti	4g	4.17	.
4	Ti	4g	6	Ti	4g	4.41	.
4	Ti	4g	7	Co	2c	2.58	.
4	Ti	4g	8	Co	2c	4.17	.
4	Ti	4g	9	Co	8j	2.66	.
4	Ti	4g	10	Co	8j	2.72	.
4	Ti	4g	11	Co	8j	4.22	.
4	Ti	4g	12	Co	8j	4.96	.
4	Ti	4g	13	Co	8j	4.22	.
4	Ti	4g	14	Co	8j	2.72	.
4	Ti	4g	15	Co	8j	4.96	.
4	Ti	4g	16	Co	8j	2.66	.
4	Ti	4g	17	B	4g	2.53	.
4	Ti	4g	18	B	4g	2.45	.
4	Ti	4g	19	B	4g	5.32	.
4	Ti	4g	20	B	4g	2.53	.
5	Ti	4g	6	Ti	4g	4.41	.
5	Ti	4g	7	Co	2c	2.58	.
5	Ti	4g	8	Co	2c	4.17	.
5	Ti	4g	9	Co	8j	4.96	.
5	Ti	4g	10	Co	8j	4.22	.
5	Ti	4g	11	Co	8j	2.72	.
5	Ti	4g	12	Co	8j	2.66	.
5	Ti	4g	13	Co	8j	2.72	.
5	Ti	4g	14	Co	8j	4.22	.
5	Ti	4g	15	Co	8j	2.66	.
5	Ti	4g	16	Co	8j	4.96	.
5	Ti	4g	17	B	4g	2.53	.
5	Ti	4g	18	B	4g	5.32	.
5	Ti	4g	19	B	4g	2.45	.
5	Ti	4g	20	B	4g	2.53	.
6	Ti	4g	7	Co	2c	4.17	.
6	Ti	4g	8	Co	2c	2.58	.
6	Ti	4g	9	Co	8j	4.22	.
6	Ti	4g	10	Co	8j	2.66	.
6	Ti	4g	11	Co	8j	4.96	.
6	Ti	4g	12	Co	8j	2.72	.
6	Ti	4g	13	Co	8j	2.66	.
6	Ti	4g	14	Co	8j	4.96	.
6	Ti	4g	15	Co	8j	4.22	.
6	Ti	4g	16	Co	8j	2.72	.
6	Ti	4g	17	B	4g	5.32	.
6	Ti	4g	18	B	4g	2.53	.
6	Ti	4g	19	B	4g	2.53	.
6	Ti	4g	20	B	4g	2.45	.
7	Co	2c	8	Co	2c	5.97	.
7	Co	2c	9	Co	8j	4.07	.
7	Co	2c	10	Co	8j	2.43	.
7	Co	2c	11	Co	8j	2.43	.
7	Co	2c	12	Co	8j	4.07	.
7	Co	2c	13	Co	8j	2.43	.
7	Co	2c	14	Co	8j	2.43	.
7	Co	2c	15	Co	8j	4.07	.
7	Co	2c	16	Co	8j	4.07	.
7	Co	2c	17	B	4g	2.10	.
7	Co	2c	18	B	4g	4.78	.
7	Co	2c	19	B	4g	4.78	.
7	Co	2c	20	B	4g	2.10	.
8	Co	2c	9	Co	8j	2.43	.
8	Co	2c	10	Co	8j	4.07	.
8	Co	2c	11	Co	8j	4.07	.
8	Co	2c	12	Co	8j	2.43	.
8	Co	2c	13	Co	8j	4.07	.
8	Co	2c	14	Co	8j	4.07	.
8	Co	2c	15	Co	8j	2.43	.
8	Co	2c	16	Co	8j	2.43	.
8	Co	2c	17	B	4g	4.78	.
8	Co	2c	18	B	4g	2.10	.
8	Co	2c	19	B	4g	2.10	.
8	Co	2c	20	B	4g	4.78	.
9	Co	8j	10	Co	8j	2.76	.
9	Co	8j	11	Co	8j	2.76	.
9	Co	8j	12	Co	8j	3.91	.
9	Co	8j	13	Co	8j	5.19	.
9	Co	8j	14	Co	8j	4.25	.
9	Co	8j	15	Co	8j	4.18	.
9	Co	8j	16	Co	8j	2.49	.
9	Co	8j	17	B	4g	4.19	.
9	Co	8j	18	B	4g	2.08	.
9	Co	8j	19	B	4g	4.04	.
9	Co	8j	20	B	4g	4.17	.
10	Co	8j	11	Co	8j	3.91	.
10	Co	8j	12	Co	8j	2.76	.
10	Co	8j	13	Co	8j	2.49	.
10	Co	8j	14	Co	8j	4.18	.
10	Co	8j	15	Co	8j	5.19	.
10	Co	8j	16	Co	8j	4.25	.
10	Co	8j	17	B	4g	4.04	.
10	Co	8j	18	B	4g	4.19	.
10	Co	8j	19	B	4g	4.17	.
10	Co	8j	20	B	4g	2.08	.
11	Co	8j	12	Co	8j	2.76	.
11	Co	8j	13	Co	8j	4.18	.
11	Co	8j	14	Co	8j	2.49	.
11	Co	8j	15	Co	8j	4.25	.
11	Co	8j	16	Co	8j	5.19	.
11	Co	8j	17	B	4g	2.08	.
11	Co	8j	18	B	4g	4.17	.
11	Co	8j	19	B	4g	4.19	.
11	Co	8j	20	B	4g	4.04	.
12	Co	8j	13	Co	8j	4.25	.
12	Co	8j	14	Co	8j	5.19	.
12	Co	8j	15	Co	8j	2.49	.
12	Co	8j	16	Co	8j	4.18	.
12	Co	8j	17	B	4g	4.17	.
12	Co	8j	18	B	4g	4.04	.
12	Co	8j	19	B	4g	2.08	.
12	Co	8j	20	B	4g	4.19	.
13	Co	8j	14	Co	8j	3.91	.
13	Co	8j	15	Co	8j	2.76	.
13	Co	8j	16	Co	8j	2.76	.
13	Co	8j	17	B	4g	4.04	.
13	Co	8j	18	B	4g	4.17	.
13	Co	8j	19	B	4g	4.19	.
13	Co	8j	20	B	4g	2.08	.
14	Co	8j	15	Co	8j	2.76	.
14	Co	8j	16	Co	8j	2.76	.
14	Co	8j	17	B	4g	2.08	.
14	Co	8j	18	B	4g	4.19	.
14	Co	8j	19	B	4g	4.17	.
14	Co	8j	20	B	4g	4.04	.
15	Co	8j	16	Co	8j	3.91	.
15	Co	8j	17	B	4g	4.19	.
15	Co	8j	18	B	4g	4.04	.
15	Co	8j	19	B	4g	2.08	.
15	Co	8j	20	B	4g	4.17	.
16	Co	8j	17	B	4g	4.17	.
16	Co	8j	18	B	4g	2.08	.
16	Co	8j	19	B	4g	4.04	.
16	Co	8j	20	B	4g	4.19	.
17	B	4g	18	B	4g	4.75	.
17	B	4g	19	B	4g	4.75	.
17	B	4g	20	B	4g	2.87	.
18	B	4g	19	B	4g	2.87	.
18	B	4g	20	B	4g	4.75	.
19	B	4g	20	B	4g	4.75	.

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:

Ti3Co5B2

ID:

MMD-2002

Explore database:

Compounds with the same formula: Ti3Co5B2 (1 entry found)

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

Space group:

Crystal system

tetragonal

Space group number

127

Hermann-Mauguin

P4/mbm

Hall

-P 4 2ab

Point group

4/mmm

Structure data:

Normalized formula

Ti3Co5B2

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

8.4375

b (Å)

8.4375

c (Å)

3.0579

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

217.696

Density (g/cm3)

7.016

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-564.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Ti3Co5B2

1 entry found

Compounds with the same elements: Ti-Co-B

4 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-B system

No entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)

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:

Methods:

DFT calculations

Ti₃Co₅B₂

Compounds with the same formula: Ti₃Co₅B₂ (1 entry found)

Ti₃Co₅B₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Ti₃Co₅B₂

0.00 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)