NovoMag Database

Material:

Y₂Ni₁₂As₇

ID:

MMD-3157

Explore database:

Compounds with the same formula: Y₂Ni₁₂As₇ (1 entry found)

Compounds with the same elements: Y-Ni-As (3 entries found)

Space group:

Crystal system	hexagonal
Space group number	174
Hermann-Mauguin	P-6
Hall	P -6
Point group	-6

Structure data:

Normalized formula	Y₂Ni₁₂As₇
The number of formula units per unit cell	1
The total number of atoms per unit cell	21
The number of inequivalent sites per unit cell	9
Structure search	MP

Lattice parameters:

a (Å)	9.3527
b (Å)	9.3527
c (Å)	3.8242
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	289.693
Density (g/cm³)	8.063

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-510.6 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: Y₂Ni₁₂As₇	1 entry found
Compounds with the same elements: Y-Ni-As	3 entries found
Binary compounds in Y-Ni system	11 entries found
Binary compounds in Y-As system	No entries found
Binary compounds in Ni-As system	9 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	Y	1e	0.666667	0.333333	0.000000	0.00	.	.
2	Y	1d	0.333333	0.666667	0.500000	0.00	.	.
3	Ni	3j	0.055170	0.619041	0.000000	0.00	.	.
4	Ni	3j	0.563871	0.944830	0.000000	0.00	.	.
5	Ni	3j	0.380959	0.436129	0.000000	0.00	.	.
6	Ni	3j	0.278927	0.126414	0.000000	0.00	.	.
7	Ni	3j	0.847487	0.721073	0.000000	0.00	.	.
8	Ni	3j	0.873586	0.152513	0.000000	0.00	.	.
9	Ni	3k	0.426047	0.047021	0.500000	0.00	.	.
10	Ni	3k	0.620974	0.573953	0.500000	0.00	.	.
11	Ni	3k	0.952979	0.379026	0.500000	0.00	.	.
12	Ni	3k	0.095609	0.884647	0.500000	-0.00	.	.
13	Ni	3k	0.789038	0.904391	0.500000	-0.00	.	.
14	Ni	3k	0.115353	0.210962	0.500000	-0.00	.	.
15	As	3j	0.287355	0.882977	0.000000	-0.00	.	.
16	As	3j	0.595622	0.712645	0.000000	-0.00	.	.
17	As	3j	0.117023	0.404378	0.000000	-0.00	.	.
18	As	3k	0.406123	0.295855	0.500000	-0.00	.	.
19	As	3k	0.889733	0.593877	0.500000	-0.00	.	.
20	As	3k	0.704145	0.110267	0.500000	-0.00	.	.
21	As	1a	0.000000	0.000000	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	Y	1e	2	Y	1d	5.73	.
1	Y	1e	3	Ni	3j	3.26	.
1	Y	1e	4	Ni	3j	3.26	.
1	Y	1e	5	Ni	3j	3.26	.
1	Y	1e	6	Ni	3j	3.14	.
1	Y	1e	7	Ni	3j	3.14	.
1	Y	1e	8	Ni	3j	3.14	.
1	Y	1e	9	Ni	3k	3.14	.
1	Y	1e	10	Ni	3k	3.14	.
1	Y	1e	11	Ni	3k	3.14	.
1	Y	1e	12	Ni	3k	5.06	.
1	Y	1e	13	Ni	3k	5.06	.
1	Y	1e	14	Ni	3k	5.06	.
1	Y	1e	15	As	3j	3.92	.
1	Y	1e	16	As	3j	3.92	.
1	Y	1e	17	As	3j	3.92	.
1	Y	1e	18	As	3k	2.98	.
1	Y	1e	19	As	3k	2.98	.
1	Y	1e	20	As	3k	2.98	.
1	Y	1e	21	As	1a	5.40	.
2	Y	1d	3	Ni	3j	3.08	.
2	Y	1d	4	Ni	3j	3.08	.
2	Y	1d	5	Ni	3j	3.08	.
2	Y	1d	6	Ni	3j	4.96	.
2	Y	1d	7	Ni	3j	4.96	.
2	Y	1d	8	Ni	3j	4.96	.
2	Y	1d	9	Ni	3k	3.21	.
2	Y	1d	10	Ni	3k	3.21	.
2	Y	1d	11	Ni	3k	3.21	.
2	Y	1d	12	Ni	3k	3.69	.
2	Y	1d	13	Ni	3k	3.69	.
2	Y	1d	14	Ni	3k	3.69	.
2	Y	1d	15	As	3j	2.97	.
2	Y	1d	16	As	3j	2.97	.
2	Y	1d	17	As	3j	2.97	.
2	Y	1d	18	As	3k	3.85	.
2	Y	1d	19	As	3k	3.85	.
2	Y	1d	20	As	3k	3.85	.
2	Y	1d	21	As	1a	5.73	.
3	Ni	3j	4	Ni	3j	4.17	.
3	Ni	3j	5	Ni	3j	4.17	.
3	Ni	3j	6	Ni	3j	4.12	.
3	Ni	3j	7	Ni	3j	2.56	.
3	Ni	3j	8	Ni	3j	3.81	.
3	Ni	3j	9	Ni	3k	4.22	.
3	Ni	3j	10	Ni	3k	4.31	.
3	Ni	3j	11	Ni	3k	2.73	.
3	Ni	3j	12	Ni	3k	3.01	.
3	Ni	3j	13	Ni	3k	4.86	.
3	Ni	3j	14	Ni	3k	4.55	.
3	Ni	3j	15	As	3j	2.33	.
3	Ni	3j	16	As	3j	4.68	.
3	Ni	3j	17	As	3j	2.35	.
3	Ni	3j	18	As	3k	5.59	.
3	Ni	3j	19	As	3k	2.40	.
3	Ni	3j	20	As	3k	4.63	.
3	Ni	3j	21	As	1a	3.85	.
4	Ni	3j	5	Ni	3j	4.17	.
4	Ni	3j	6	Ni	3j	3.81	.
4	Ni	3j	7	Ni	3j	4.12	.
4	Ni	3j	8	Ni	3j	2.56	.
4	Ni	3j	9	Ni	3k	2.73	.
4	Ni	3j	10	Ni	3k	4.22	.
4	Ni	3j	11	Ni	3k	4.31	.
4	Ni	3j	12	Ni	3k	4.55	.
4	Ni	3j	13	Ni	3k	3.01	.
4	Ni	3j	14	Ni	3k	4.86	.
4	Ni	3j	15	As	3j	2.35	.
4	Ni	3j	16	As	3j	2.33	.
4	Ni	3j	17	As	3j	4.68	.
4	Ni	3j	18	As	3k	4.63	.
4	Ni	3j	19	As	3k	5.59	.
4	Ni	3j	20	As	3k	2.40	.
4	Ni	3j	21	As	1a	3.85	.
5	Ni	3j	6	Ni	3j	2.56	.
5	Ni	3j	7	Ni	3j	3.81	.
5	Ni	3j	8	Ni	3j	4.12	.
5	Ni	3j	9	Ni	3k	4.31	.
5	Ni	3j	10	Ni	3k	2.73	.
5	Ni	3j	11	Ni	3k	4.22	.
5	Ni	3j	12	Ni	3k	4.86	.
5	Ni	3j	13	Ni	3k	4.55	.
5	Ni	3j	14	Ni	3k	3.01	.
5	Ni	3j	15	As	3j	4.68	.
5	Ni	3j	16	As	3j	2.35	.
5	Ni	3j	17	As	3j	2.33	.
5	Ni	3j	18	As	3k	2.40	.
5	Ni	3j	19	As	3k	4.63	.
5	Ni	3j	20	As	3k	5.59	.
5	Ni	3j	21	As	1a	3.85	.
6	Ni	3j	7	Ni	3j	3.92	.
6	Ni	3j	8	Ni	3j	3.92	.
6	Ni	3j	9	Ni	3k	2.67	.
6	Ni	3j	10	Ni	3k	4.24	.
6	Ni	3j	11	Ni	3k	5.07	.
6	Ni	3j	12	Ni	3k	2.80	.
6	Ni	3j	13	Ni	3k	4.41	.
6	Ni	3j	14	Ni	3k	2.80	.
6	Ni	3j	15	As	3j	2.32	.
6	Ni	3j	16	As	3j	4.75	.
6	Ni	3j	17	As	3j	3.60	.
6	Ni	3j	18	As	3k	2.39	.
6	Ni	3j	19	As	3k	4.86	.
6	Ni	3j	20	As	3k	4.48	.
6	Ni	3j	21	As	1a	2.26	.
7	Ni	3j	8	Ni	3j	3.92	.
7	Ni	3j	9	Ni	3k	5.07	.
7	Ni	3j	10	Ni	3k	2.67	.
7	Ni	3j	11	Ni	3k	4.24	.
7	Ni	3j	12	Ni	3k	2.80	.
7	Ni	3j	13	Ni	3k	2.80	.
7	Ni	3j	14	Ni	3k	4.41	.
7	Ni	3j	15	As	3j	3.60	.
7	Ni	3j	16	As	3j	2.32	.
7	Ni	3j	17	As	3j	4.75	.
7	Ni	3j	18	As	3k	4.48	.
7	Ni	3j	19	As	3k	2.39	.
7	Ni	3j	20	As	3k	4.86	.
7	Ni	3j	21	As	1a	2.26	.
8	Ni	3j	9	Ni	3k	4.24	.
8	Ni	3j	10	Ni	3k	5.07	.
8	Ni	3j	11	Ni	3k	2.67	.
8	Ni	3j	12	Ni	3k	4.41	.
8	Ni	3j	13	Ni	3k	2.80	.
8	Ni	3j	14	Ni	3k	2.80	.
8	Ni	3j	15	As	3j	4.75	.
8	Ni	3j	16	As	3j	3.60	.
8	Ni	3j	17	As	3j	2.32	.
8	Ni	3j	18	As	3k	4.86	.
8	Ni	3j	19	As	3k	4.48	.
8	Ni	3j	20	As	3k	2.39	.
8	Ni	3j	21	As	1a	2.26	.
9	Ni	3k	10	Ni	3k	4.32	.
9	Ni	3k	11	Ni	3k	4.32	.
9	Ni	3k	12	Ni	3k	2.68	.
9	Ni	3k	13	Ni	3k	4.22	.
9	Ni	3k	14	Ni	3k	3.91	.
9	Ni	3k	15	As	3j	2.39	.
9	Ni	3k	16	As	3j	4.57	.
9	Ni	3k	17	As	3j	5.55	.
9	Ni	3k	18	As	3k	2.43	.
9	Ni	3k	19	As	3k	4.68	.
9	Ni	3k	20	As	3k	2.36	.
9	Ni	3k	21	As	1a	4.24	.
10	Ni	3k	11	Ni	3k	4.32	.
10	Ni	3k	12	Ni	3k	3.91	.
10	Ni	3k	13	Ni	3k	2.68	.
10	Ni	3k	14	Ni	3k	4.22	.
10	Ni	3k	15	As	3j	5.55	.
10	Ni	3k	16	As	3j	2.39	.
10	Ni	3k	17	As	3j	4.57	.
10	Ni	3k	18	As	3k	2.36	.
10	Ni	3k	19	As	3k	2.43	.
10	Ni	3k	20	As	3k	4.68	.
10	Ni	3k	21	As	1a	4.24	.
11	Ni	3k	12	Ni	3k	4.22	.
11	Ni	3k	13	Ni	3k	3.91	.
11	Ni	3k	14	Ni	3k	2.68	.
11	Ni	3k	15	As	3j	4.57	.
11	Ni	3k	16	As	3j	5.55	.
11	Ni	3k	17	As	3j	2.39	.
11	Ni	3k	18	As	3k	4.68	.
11	Ni	3k	19	As	3k	2.36	.
11	Ni	3k	20	As	3k	2.43	.
11	Ni	3k	21	As	1a	4.24	.
12	Ni	3k	13	Ni	3k	2.96	.
12	Ni	3k	14	Ni	3k	2.96	.
12	Ni	3k	15	As	3j	2.63	.
12	Ni	3k	16	As	3j	4.54	.
12	Ni	3k	17	As	3j	4.98	.
12	Ni	3k	18	As	3k	3.47	.
12	Ni	3k	19	As	3k	2.42	.
12	Ni	3k	20	As	3k	4.98	.
12	Ni	3k	21	As	1a	2.57	.
13	Ni	3k	14	Ni	3k	2.96	.
13	Ni	3k	15	As	3j	4.98	.
13	Ni	3k	16	As	3j	2.63	.
13	Ni	3k	17	As	3j	4.54	.
13	Ni	3k	18	As	3k	4.98	.
13	Ni	3k	19	As	3k	3.47	.
13	Ni	3k	20	As	3k	2.42	.
13	Ni	3k	21	As	1a	2.57	.
14	Ni	3k	15	As	3j	4.54	.
14	Ni	3k	16	As	3j	4.98	.
14	Ni	3k	17	As	3j	2.63	.
14	Ni	3k	18	As	3k	2.42	.
14	Ni	3k	19	As	3k	4.98	.
14	Ni	3k	20	As	3k	3.47	.
14	Ni	3k	21	As	1a	2.57	.
15	As	3j	16	As	3j	3.93	.
15	As	3j	17	As	3j	3.93	.
15	As	3j	18	As	3k	3.94	.
15	As	3j	19	As	3k	3.84	.
15	As	3j	20	As	3k	3.88	.
15	As	3j	21	As	1a	3.37	.
16	As	3j	17	As	3j	3.93	.
16	As	3j	18	As	3k	3.88	.
16	As	3j	19	As	3k	3.94	.
16	As	3j	20	As	3k	3.84	.
16	As	3j	21	As	1a	3.37	.
17	As	3j	18	As	3k	3.84	.
17	As	3j	19	As	3k	3.88	.
17	As	3j	20	As	3k	3.94	.
17	As	3j	21	As	1a	3.37	.
18	As	3k	19	As	3k	3.95	.
18	As	3k	20	As	3k	3.95	.
18	As	3k	21	As	1a	3.90	.
19	As	3k	20	As	3k	3.95	.
19	As	3k	21	As	1a	3.90	.
20	As	3k	21	As	1a	3.90	.

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:

Y2Ni12As7

ID:

MMD-3157

Explore database:

Compounds with the same formula: Y2Ni12As7 (1 entry found)

Compounds with the same elements: Y-Ni-As (3 entries found)

Space group:

Crystal system

hexagonal

Space group number

174

Hermann-Mauguin

P-6

Hall

P -6

Point group

-6

Structure data:

Normalized formula

Y2Ni12As7

The number of formula units per unit cell

1

The total number of atoms per unit cell

21

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

9.3527

b (Å)

9.3527

c (Å)

3.8242

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

289.693

Density (g/cm3)

8.063

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-510.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Y2Ni12As7

1 entry found

Compounds with the same elements: Y-Ni-As

3 entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Y-As system

No entries found

Binary compounds in Ni-As system

9 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

Y₂Ni₁₂As₇

Compounds with the same formula: Y₂Ni₁₂As₇ (1 entry found)

Y₂Ni₁₂As₇

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Y₂Ni₁₂As₇

0.00 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)