NovoMag Database

Material:

Zr₂Co₈B

ID:

MMD-598

Explore database:

Compounds with the same formula: Zr₂Co₈B (8 entries found)

Compounds with the same elements: Zr-Co-B (50 entries found)

Space group:

Crystal system	orthorhombic
Space group number	38
Hermann-Mauguin	Amm2
Hall	A 2 -2
Point group	mm2

Structure data:

Normalized formula	Zr₂Co₈B
The number of formula units per unit cell	2
The total number of atoms per unit cell	22
The number of inequivalent sites per unit cell	7
Structure search	AGA search

Lattice parameters:

a (Å)	6.7470
b (Å)	4.7800
c (Å)	8.3889
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	270.549
Density (g/cm³)	8.160

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-237.6 meV/atom
Formation energy above hull	57.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr₂Co₈B	8 entries found
Compounds with the same elements: Zr-Co-B	50 entries found
Binary compounds in Zr-Co system	42 entries found
Binary compounds in Zr-B system	6 entries found
Binary compounds in Co-B system	6 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	14.77 μ_B/cell
Averaged magnetic moment	0.67 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.64 T (= 509.3 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.48 MJ/m³ (= -0.81 meV/cell)
Magnetic anisotropy constant, K^b-c	0.49 MJ/m³ (= 0.82 meV/cell)
Magnetic anisotropy constant, K^b-a	0.97 MJ/m³ (= 1.64 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	1.23

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	B	2a	0.000000	0.000000	0.837440	-0.05	.	.
2	B	2a	0.000000	0.500000	0.337440	-0.05	.	.
3	Co	2b	0.500000	0.000000	0.822090	1.23	.	.
4	Co	2b	0.500000	0.500000	0.322090	1.23	.	.
5	Co	8f	0.793490	0.245100	0.244730	0.97	.	.
6	Co	8f	0.206510	0.754900	0.244730	0.97	.	.
7	Co	8f	0.793490	0.754900	0.244730	0.97	.	.
8	Co	8f	0.206510	0.245100	0.244730	0.97	.	.
9	Co	8f	0.793490	0.745100	0.744730	0.97	.	.
10	Co	8f	0.206510	0.254900	0.744730	0.97	.	.
11	Co	8f	0.793490	0.254900	0.744730	0.97	.	.
12	Co	8f	0.206510	0.745100	0.744730	0.97	.	.
13	Co	4c	0.781750	0.000000	0.999470	0.93	.	.
14	Co	4c	0.218250	0.000000	0.999470	0.93	.	.
15	Co	4c	0.781750	0.500000	0.499470	0.93	.	.
16	Co	4c	0.218250	0.500000	0.499470	0.93	.	.
17	Co	2b	0.500000	0.000000	0.176670	1.32	.	.
18	Co	2b	0.500000	0.500000	0.676670	1.32	.	.
19	Zr	2b	0.500000	0.000000	0.500180	-0.22	.	.
20	Zr	2b	0.500000	0.500000	0.000180	-0.22	.	.
21	Zr	2a	0.000000	0.000000	0.497730	-0.21	.	.
22	Zr	2a	0.000000	0.500000	0.997730	-0.21	.	.

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	B	2a	2	B	2a	4.83	.
1	B	2a	3	Co	2b	3.38	.
1	B	2a	4	Co	2b	5.80	.
1	B	2a	5	Co	8f	3.87	.
1	B	2a	6	Co	8f	3.87	.
1	B	2a	7	Co	8f	3.87	.
1	B	2a	8	Co	8f	3.87	.
1	B	2a	9	Co	8f	2.01	.
1	B	2a	10	Co	8f	2.01	.
1	B	2a	11	Co	8f	2.01	.
1	B	2a	12	Co	8f	2.01	.
1	B	2a	13	Co	4c	2.00	.
1	B	2a	14	Co	4c	2.00	.
1	B	2a	15	Co	4c	3.99	.
1	B	2a	16	Co	4c	3.99	.
1	B	2a	17	Co	2b	4.41	.
1	B	2a	18	Co	2b	4.35	.
1	B	2a	19	Zr	2b	4.40	.
1	B	2a	20	Zr	2b	4.35	.
1	B	2a	21	Zr	2a	2.85	.
1	B	2a	22	Zr	2a	2.74	.
2	B	2a	3	Co	2b	5.80	.
2	B	2a	4	Co	2b	3.38	.
2	B	2a	5	Co	8f	2.01	.
2	B	2a	6	Co	8f	2.01	.
2	B	2a	7	Co	8f	2.01	.
2	B	2a	8	Co	8f	2.01	.
2	B	2a	9	Co	8f	3.87	.
2	B	2a	10	Co	8f	3.87	.
2	B	2a	11	Co	8f	3.87	.
2	B	2a	12	Co	8f	3.87	.
2	B	2a	13	Co	4c	3.99	.
2	B	2a	14	Co	4c	3.99	.
2	B	2a	15	Co	4c	2.00	.
2	B	2a	16	Co	4c	2.00	.
2	B	2a	17	Co	2b	4.35	.
2	B	2a	18	Co	2b	4.41	.
2	B	2a	19	Zr	2b	4.35	.
2	B	2a	20	Zr	2b	4.40	.
2	B	2a	21	Zr	2a	2.74	.
2	B	2a	22	Zr	2a	2.85	.
3	Co	2b	4	Co	2b	4.83	.
3	Co	2b	5	Co	8f	4.23	.
3	Co	2b	6	Co	8f	4.23	.
3	Co	2b	7	Co	8f	4.23	.
3	Co	2b	8	Co	8f	4.23	.
3	Co	2b	9	Co	8f	2.41	.
3	Co	2b	10	Co	8f	2.41	.
3	Co	2b	11	Co	8f	2.41	.
3	Co	2b	12	Co	8f	2.41	.
3	Co	2b	13	Co	4c	2.41	.
3	Co	2b	14	Co	4c	2.41	.
3	Co	2b	15	Co	4c	4.08	.
3	Co	2b	16	Co	4c	4.08	.
3	Co	2b	17	Co	2b	2.97	.
3	Co	2b	18	Co	2b	2.68	.
3	Co	2b	19	Zr	2b	2.70	.
3	Co	2b	20	Zr	2b	2.82	.
3	Co	2b	21	Zr	2a	4.33	.
3	Co	2b	22	Zr	2a	4.39	.
4	Co	2b	5	Co	8f	2.41	.
4	Co	2b	6	Co	8f	2.41	.
4	Co	2b	7	Co	8f	2.41	.
4	Co	2b	8	Co	8f	2.41	.
4	Co	2b	9	Co	8f	4.23	.
4	Co	2b	10	Co	8f	4.23	.
4	Co	2b	11	Co	8f	4.23	.
4	Co	2b	12	Co	8f	4.23	.
4	Co	2b	13	Co	4c	4.08	.
4	Co	2b	14	Co	4c	4.08	.
4	Co	2b	15	Co	4c	2.41	.
4	Co	2b	16	Co	4c	2.41	.
4	Co	2b	17	Co	2b	2.68	.
4	Co	2b	18	Co	2b	2.97	.
4	Co	2b	19	Zr	2b	2.82	.
4	Co	2b	20	Zr	2b	2.70	.
4	Co	2b	21	Zr	2a	4.39	.
4	Co	2b	22	Zr	2a	4.33	.
5	Co	8f	6	Co	8f	3.64	.
5	Co	8f	7	Co	8f	2.34	.
5	Co	8f	8	Co	8f	2.79	.
5	Co	8f	9	Co	8f	4.83	.
5	Co	8f	10	Co	8f	5.04	.
5	Co	8f	11	Co	8f	4.19	.
5	Co	8f	12	Co	8f	5.57	.
5	Co	8f	13	Co	4c	2.37	.
5	Co	8f	14	Co	4c	3.72	.
5	Co	8f	15	Co	4c	2.46	.
5	Co	8f	16	Co	4c	3.78	.
5	Co	8f	17	Co	2b	2.37	.
5	Co	8f	18	Co	2b	4.31	.
5	Co	8f	19	Zr	2b	3.14	.
5	Co	8f	20	Zr	2b	3.10	.
5	Co	8f	21	Zr	2a	2.80	.
5	Co	8f	22	Zr	2a	2.78	.
6	Co	8f	7	Co	8f	2.79	.
6	Co	8f	8	Co	8f	2.34	.
6	Co	8f	9	Co	8f	5.04	.
6	Co	8f	10	Co	8f	4.83	.
6	Co	8f	11	Co	8f	5.57	.
6	Co	8f	12	Co	8f	4.19	.
6	Co	8f	13	Co	4c	3.72	.
6	Co	8f	14	Co	4c	2.37	.
6	Co	8f	15	Co	4c	3.78	.
6	Co	8f	16	Co	4c	2.46	.
6	Co	8f	17	Co	2b	2.37	.
6	Co	8f	18	Co	2b	4.31	.
6	Co	8f	19	Zr	2b	3.14	.
6	Co	8f	20	Zr	2b	3.10	.
6	Co	8f	21	Zr	2a	2.80	.
6	Co	8f	22	Zr	2a	2.78	.
7	Co	8f	8	Co	8f	3.64	.
7	Co	8f	9	Co	8f	4.19	.
7	Co	8f	10	Co	8f	5.57	.
7	Co	8f	11	Co	8f	4.83	.
7	Co	8f	12	Co	8f	5.04	.
7	Co	8f	13	Co	4c	2.37	.
7	Co	8f	14	Co	4c	3.72	.
7	Co	8f	15	Co	4c	2.46	.
7	Co	8f	16	Co	4c	3.78	.
7	Co	8f	17	Co	2b	2.37	.
7	Co	8f	18	Co	2b	4.31	.
7	Co	8f	19	Zr	2b	3.14	.
7	Co	8f	20	Zr	2b	3.10	.
7	Co	8f	21	Zr	2a	2.80	.
7	Co	8f	22	Zr	2a	2.78	.
8	Co	8f	9	Co	8f	5.57	.
8	Co	8f	10	Co	8f	4.19	.
8	Co	8f	11	Co	8f	5.04	.
8	Co	8f	12	Co	8f	4.83	.
8	Co	8f	13	Co	4c	3.72	.
8	Co	8f	14	Co	4c	2.37	.
8	Co	8f	15	Co	4c	3.78	.
8	Co	8f	16	Co	4c	2.46	.
8	Co	8f	17	Co	2b	2.37	.
8	Co	8f	18	Co	2b	4.31	.
8	Co	8f	19	Zr	2b	3.14	.
8	Co	8f	20	Zr	2b	3.10	.
8	Co	8f	21	Zr	2a	2.80	.
8	Co	8f	22	Zr	2a	2.78	.
9	Co	8f	10	Co	8f	3.64	.
9	Co	8f	11	Co	8f	2.34	.
9	Co	8f	12	Co	8f	2.79	.
9	Co	8f	13	Co	4c	2.46	.
9	Co	8f	14	Co	4c	3.78	.
9	Co	8f	15	Co	4c	2.37	.
9	Co	8f	16	Co	4c	3.72	.
9	Co	8f	17	Co	2b	4.31	.
9	Co	8f	18	Co	2b	2.37	.
9	Co	8f	19	Zr	2b	3.10	.
9	Co	8f	20	Zr	2b	3.14	.
9	Co	8f	21	Zr	2a	2.78	.
9	Co	8f	22	Zr	2a	2.80	.
10	Co	8f	11	Co	8f	2.79	.
10	Co	8f	12	Co	8f	2.34	.
10	Co	8f	13	Co	4c	3.78	.
10	Co	8f	14	Co	4c	2.46	.
10	Co	8f	15	Co	4c	3.72	.
10	Co	8f	16	Co	4c	2.37	.
10	Co	8f	17	Co	2b	4.31	.
10	Co	8f	18	Co	2b	2.37	.
10	Co	8f	19	Zr	2b	3.10	.
10	Co	8f	20	Zr	2b	3.14	.
10	Co	8f	21	Zr	2a	2.78	.
10	Co	8f	22	Zr	2a	2.80	.
11	Co	8f	12	Co	8f	3.64	.
11	Co	8f	13	Co	4c	2.46	.
11	Co	8f	14	Co	4c	3.78	.
11	Co	8f	15	Co	4c	2.37	.
11	Co	8f	16	Co	4c	3.72	.
11	Co	8f	17	Co	2b	4.31	.
11	Co	8f	18	Co	2b	2.37	.
11	Co	8f	19	Zr	2b	3.10	.
11	Co	8f	20	Zr	2b	3.14	.
11	Co	8f	21	Zr	2a	2.78	.
11	Co	8f	22	Zr	2a	2.80	.
12	Co	8f	13	Co	4c	3.78	.
12	Co	8f	14	Co	4c	2.46	.
12	Co	8f	15	Co	4c	3.72	.
12	Co	8f	16	Co	4c	2.37	.
12	Co	8f	17	Co	2b	4.31	.
12	Co	8f	18	Co	2b	2.37	.
12	Co	8f	19	Zr	2b	3.10	.
12	Co	8f	20	Zr	2b	3.14	.
12	Co	8f	21	Zr	2a	2.78	.
12	Co	8f	22	Zr	2a	2.80	.
13	Co	4c	14	Co	4c	2.95	.
13	Co	4c	15	Co	4c	4.83	.
13	Co	4c	16	Co	4c	5.66	.
13	Co	4c	17	Co	2b	2.41	.
13	Co	4c	18	Co	2b	4.08	.
13	Co	4c	19	Zr	2b	4.60	.
13	Co	4c	20	Zr	2b	3.05	.
13	Co	4c	21	Zr	2a	4.43	.
13	Co	4c	22	Zr	2a	2.81	.
14	Co	4c	15	Co	4c	5.66	.
14	Co	4c	16	Co	4c	4.83	.
14	Co	4c	17	Co	2b	2.41	.
14	Co	4c	18	Co	2b	4.08	.
14	Co	4c	19	Zr	2b	4.60	.
14	Co	4c	20	Zr	2b	3.05	.
14	Co	4c	21	Zr	2a	4.43	.
14	Co	4c	22	Zr	2a	2.81	.
15	Co	4c	16	Co	4c	2.95	.
15	Co	4c	17	Co	2b	4.08	.
15	Co	4c	18	Co	2b	2.41	.
15	Co	4c	19	Zr	2b	3.05	.
15	Co	4c	20	Zr	2b	4.60	.
15	Co	4c	21	Zr	2a	2.81	.
15	Co	4c	22	Zr	2a	4.43	.
16	Co	4c	17	Co	2b	4.08	.
16	Co	4c	18	Co	2b	2.41	.
16	Co	4c	19	Zr	2b	3.05	.
16	Co	4c	20	Zr	2b	4.60	.
16	Co	4c	21	Zr	2a	2.81	.
16	Co	4c	22	Zr	2a	4.43	.
17	Co	2b	18	Co	2b	4.83	.
17	Co	2b	19	Zr	2b	2.71	.
17	Co	2b	20	Zr	2b	2.81	.
17	Co	2b	21	Zr	2a	4.32	.
17	Co	2b	22	Zr	2a	4.40	.
18	Co	2b	19	Zr	2b	2.81	.
18	Co	2b	20	Zr	2b	2.71	.
18	Co	2b	21	Zr	2a	4.40	.
18	Co	2b	22	Zr	2a	4.32	.
19	Zr	2b	20	Zr	2b	4.83	.
19	Zr	2b	21	Zr	2a	3.37	.
19	Zr	2b	22	Zr	2a	5.87	.
20	Zr	2b	21	Zr	2a	5.87	.
20	Zr	2b	22	Zr	2a	3.37	.
21	Zr	2a	22	Zr	2a	4.83	.

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:

Individual exchange parameters:

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (10, 14, 8) for magnetic anisotropy calculations
package: QE (v6.3)

LMTO-GF calculations

k-point grid: (kx, ky, kz) =
energy mesh: 41 points on an elliptical contour
package: Questaal (v7)

Material:

Zr2Co8B

ID:

MMD-598

Explore database:

Compounds with the same formula: Zr2Co8B (8 entries found)

Compounds with the same elements: Zr-Co-B (50 entries found)

Space group:

Crystal system

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Zr2Co8B

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

6.7470

b (Å)

4.7800

c (Å)

8.3889

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

270.549

Density (g/cm3)

8.160

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-237.6 meV/atom

Formation energy above hull

57.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Zr2Co8B

8 entries found

Compounds with the same elements: Zr-Co-B

50 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-B system

6 entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.77 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.64 T (= 509.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.48 MJ/m3 (= -0.81 meV/cell)

Magnetic anisotropy constant, Kb-c

0.49 MJ/m3 (= 0.82 meV/cell)

Magnetic anisotropy constant, Kb-a

0.97 MJ/m3 (= 1.64 meV/cell)

Zr₂Co₈B

Compounds with the same formula: Zr₂Co₈B (8 entries found)

Zr₂Co₈B

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zr₂Co₈B

14.77 μ_B/cell

0.67 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.64 T (= 509.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.48 MJ/m³ (= -0.81 meV/cell)

Magnetic anisotropy constant, K^b-c

0.49 MJ/m³ (= 0.82 meV/cell)

Magnetic anisotropy constant, K^b-a

0.97 MJ/m³ (= 1.64 meV/cell)