NovoMag Database

Material:

Y₂FeSi₂

ID:

MMD-2136

Explore database:

Compounds with the same formula: Y₂FeSi₂ (1 entry found)

Compounds with the same elements: Y-Fe-Si (8 entries found)

Space group:

Crystal system	monoclinic
Space group number	12
Hermann-Mauguin	C2/m
Hall	-C 2y
Point group	2/m

Structure data:

Normalized formula	Y₂FeSi₂
The number of formula units per unit cell	4
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)	10.5693
b (Å)	4.1591
c (Å)	10.0171
α (deg.)	90.000
β (deg.)	119.261
γ (deg.)	90.000
Volume (Å³)	384.149
Density (g/cm³)	5.011

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-722.0 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: Y₂FeSi₂	1 entry found
Compounds with the same elements: Y-Fe-Si	8 entries found
Binary compounds in Y-Fe system	10 entries found
Binary compounds in Y-Si system	No entries found
Binary compounds in Fe-Si system	47 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	0.02 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 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	Y	4i	0.500244	0.500000	0.671939	-0.00	.	.
2	Y	4i	0.499756	0.500000	0.328061	-0.00	.	.
3	Y	4i	0.811480	0.000000	0.891050	-0.00	.	.
4	Y	4i	0.188520	0.000000	0.108950	-0.00	.	.
5	Y	4i	0.000244	0.000000	0.671939	-0.00	.	.
6	Y	4i	0.999756	0.000000	0.328061	-0.00	.	.
7	Y	4i	0.311480	0.500000	0.891050	-0.00	.	.
8	Y	4i	0.688520	0.500000	0.108950	-0.00	.	.
9	Fe	4i	0.227932	0.500000	0.376075	0.00	.	.
10	Fe	4i	0.772068	0.500000	0.623925	0.00	.	.
11	Fe	4i	0.727932	0.000000	0.376075	0.00	.	.
12	Fe	4i	0.272068	0.000000	0.623925	0.00	.	.
13	Si	4i	0.655676	0.000000	0.564317	-0.00	.	.
14	Si	4i	0.344324	0.000000	0.435683	-0.00	.	.
15	Si	4i	0.500601	0.000000	0.873869	0.00	.	.
16	Si	4i	0.499399	0.000000	0.126131	0.00	.	.
17	Si	4i	0.155676	0.500000	0.564317	-0.00	.	.
18	Si	4i	0.844324	0.500000	0.435683	-0.00	.	.
19	Si	4i	0.000601	0.500000	0.873869	0.00	.	.
20	Si	4i	0.999399	0.500000	0.126131	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	4i	2	Y	4i	3.44	.
1	Y	4i	3	Y	4i	3.59	.
1	Y	4i	4	Y	4i	5.37	.
1	Y	4i	5	Y	4i	5.68	.
1	Y	4i	6	Y	4i	5.13	.
1	Y	4i	7	Y	4i	3.62	.
1	Y	4i	8	Y	4i	3.82	.
1	Y	4i	9	Fe	4i	2.95	.
1	Y	4i	10	Fe	4i	3.14	.
1	Y	4i	11	Fe	4i	5.09	.
1	Y	4i	12	Fe	4i	3.04	.
1	Y	4i	13	Si	4i	3.15	.
1	Y	4i	14	Si	4i	2.97	.
1	Y	4i	15	Si	4i	2.90	.
1	Y	4i	16	Si	4i	5.01	.
1	Y	4i	17	Si	4i	3.25	.
1	Y	4i	18	Si	4i	5.22	.
1	Y	4i	19	Si	4i	4.65	.
1	Y	4i	20	Si	4i	5.01	.
2	Y	4i	3	Y	4i	5.37	.
2	Y	4i	4	Y	4i	3.59	.
2	Y	4i	5	Y	4i	5.13	.
2	Y	4i	6	Y	4i	5.68	.
2	Y	4i	7	Y	4i	3.82	.
2	Y	4i	8	Y	4i	3.62	.
2	Y	4i	9	Fe	4i	3.14	.
2	Y	4i	10	Fe	4i	2.95	.
2	Y	4i	11	Fe	4i	3.04	.
2	Y	4i	12	Fe	4i	5.09	.
2	Y	4i	13	Si	4i	2.97	.
2	Y	4i	14	Si	4i	3.15	.
2	Y	4i	15	Si	4i	5.01	.
2	Y	4i	16	Si	4i	2.90	.
2	Y	4i	17	Si	4i	5.22	.
2	Y	4i	18	Si	4i	3.25	.
2	Y	4i	19	Si	4i	5.01	.
2	Y	4i	20	Si	4i	4.65	.
3	Y	4i	4	Y	4i	3.48	.
3	Y	4i	5	Y	4i	3.62	.
3	Y	4i	6	Y	4i	3.82	.
3	Y	4i	7	Y	4i	5.68	.
3	Y	4i	8	Y	4i	3.68	.
3	Y	4i	9	Fe	4i	5.14	.
3	Y	4i	10	Fe	4i	3.25	.
3	Y	4i	11	Fe	4i	4.79	.
3	Y	4i	12	Fe	4i	4.97	.
3	Y	4i	13	Si	4i	2.86	.
3	Y	4i	14	Si	4i	4.81	.
3	Y	4i	15	Si	4i	3.21	.
3	Y	4i	16	Si	4i	4.90	.
3	Y	4i	17	Si	4i	6.25	.
3	Y	4i	18	Si	4i	5.18	.
3	Y	4i	19	Si	4i	2.95	.
3	Y	4i	20	Si	4i	3.04	.
4	Y	4i	5	Y	4i	3.82	.
4	Y	4i	6	Y	4i	3.62	.
4	Y	4i	7	Y	4i	3.68	.
4	Y	4i	8	Y	4i	5.68	.
4	Y	4i	9	Fe	4i	3.25	.
4	Y	4i	10	Fe	4i	5.14	.
4	Y	4i	11	Fe	4i	4.97	.
4	Y	4i	12	Fe	4i	4.79	.
4	Y	4i	13	Si	4i	4.81	.
4	Y	4i	14	Si	4i	2.86	.
4	Y	4i	15	Si	4i	4.90	.
4	Y	4i	16	Si	4i	3.21	.
4	Y	4i	17	Si	4i	5.18	.
4	Y	4i	18	Si	4i	6.25	.
4	Y	4i	19	Si	4i	3.04	.
4	Y	4i	20	Si	4i	2.95	.
5	Y	4i	6	Y	4i	3.44	.
5	Y	4i	7	Y	4i	3.59	.
5	Y	4i	8	Y	4i	5.37	.
5	Y	4i	9	Fe	4i	5.09	.
5	Y	4i	10	Fe	4i	3.04	.
5	Y	4i	11	Fe	4i	2.95	.
5	Y	4i	12	Fe	4i	3.14	.
5	Y	4i	13	Si	4i	3.25	.
5	Y	4i	14	Si	4i	5.22	.
5	Y	4i	15	Si	4i	4.65	.
5	Y	4i	16	Si	4i	5.01	.
5	Y	4i	17	Si	4i	3.15	.
5	Y	4i	18	Si	4i	2.97	.
5	Y	4i	19	Si	4i	2.90	.
5	Y	4i	20	Si	4i	5.01	.
6	Y	4i	7	Y	4i	5.37	.
6	Y	4i	8	Y	4i	3.59	.
6	Y	4i	9	Fe	4i	3.04	.
6	Y	4i	10	Fe	4i	5.09	.
6	Y	4i	11	Fe	4i	3.14	.
6	Y	4i	12	Fe	4i	2.95	.
6	Y	4i	13	Si	4i	5.22	.
6	Y	4i	14	Si	4i	3.25	.
6	Y	4i	15	Si	4i	5.01	.
6	Y	4i	16	Si	4i	4.65	.
6	Y	4i	17	Si	4i	2.97	.
6	Y	4i	18	Si	4i	3.15	.
6	Y	4i	19	Si	4i	5.01	.
6	Y	4i	20	Si	4i	2.90	.
7	Y	4i	8	Y	4i	3.48	.
7	Y	4i	9	Fe	4i	4.79	.
7	Y	4i	10	Fe	4i	4.97	.
7	Y	4i	11	Fe	4i	5.14	.
7	Y	4i	12	Fe	4i	3.25	.
7	Y	4i	13	Si	4i	6.25	.
7	Y	4i	14	Si	4i	5.18	.
7	Y	4i	15	Si	4i	2.95	.
7	Y	4i	16	Si	4i	3.04	.
7	Y	4i	17	Si	4i	2.86	.
7	Y	4i	18	Si	4i	4.81	.
7	Y	4i	19	Si	4i	3.21	.
7	Y	4i	20	Si	4i	4.90	.
8	Y	4i	9	Fe	4i	4.97	.
8	Y	4i	10	Fe	4i	4.79	.
8	Y	4i	11	Fe	4i	3.25	.
8	Y	4i	12	Fe	4i	5.14	.
8	Y	4i	13	Si	4i	5.18	.
8	Y	4i	14	Si	4i	6.25	.
8	Y	4i	15	Si	4i	3.04	.
8	Y	4i	16	Si	4i	2.95	.
8	Y	4i	17	Si	4i	4.81	.
8	Y	4i	18	Si	4i	2.86	.
8	Y	4i	19	Si	4i	4.90	.
8	Y	4i	20	Si	4i	3.21	.
9	Fe	4i	10	Fe	4i	5.03	.
9	Fe	4i	11	Fe	4i	5.68	.
9	Fe	4i	12	Fe	4i	3.09	.
9	Fe	4i	13	Si	4i	4.47	.
9	Fe	4i	14	Si	4i	2.34	.
9	Fe	4i	15	Si	4i	4.84	.
9	Fe	4i	16	Si	4i	5.08	.
9	Fe	4i	17	Si	4i	2.36	.
9	Fe	4i	18	Si	4i	4.38	.
9	Fe	4i	19	Si	4i	4.39	.
9	Fe	4i	20	Si	4i	2.49	.
10	Fe	4i	11	Fe	4i	3.09	.
10	Fe	4i	12	Fe	4i	5.68	.
10	Fe	4i	13	Si	4i	2.34	.
10	Fe	4i	14	Si	4i	4.47	.
10	Fe	4i	15	Si	4i	5.08	.
10	Fe	4i	16	Si	4i	4.84	.
10	Fe	4i	17	Si	4i	4.38	.
10	Fe	4i	18	Si	4i	2.36	.
10	Fe	4i	19	Si	4i	2.49	.
10	Fe	4i	20	Si	4i	4.39	.
11	Fe	4i	12	Fe	4i	5.03	.
11	Fe	4i	13	Si	4i	2.36	.
11	Fe	4i	14	Si	4i	4.38	.
11	Fe	4i	15	Si	4i	4.39	.
11	Fe	4i	16	Si	4i	2.49	.
11	Fe	4i	17	Si	4i	4.47	.
11	Fe	4i	18	Si	4i	2.34	.
11	Fe	4i	19	Si	4i	4.84	.
11	Fe	4i	20	Si	4i	5.08	.
12	Fe	4i	13	Si	4i	4.38	.
12	Fe	4i	14	Si	4i	2.36	.
12	Fe	4i	15	Si	4i	2.49	.
12	Fe	4i	16	Si	4i	4.39	.
12	Fe	4i	17	Si	4i	2.34	.
12	Fe	4i	18	Si	4i	4.47	.
12	Fe	4i	19	Si	4i	5.08	.
12	Fe	4i	20	Si	4i	4.84	.
13	Si	4i	14	Si	4i	2.89	.
13	Si	4i	15	Si	4i	4.16	.
13	Si	4i	16	Si	4i	3.86	.
13	Si	4i	17	Si	4i	5.68	.
13	Si	4i	18	Si	4i	3.53	.
13	Si	4i	19	Si	4i	4.02	.
13	Si	4i	20	Si	4i	5.40	.
14	Si	4i	15	Si	4i	3.86	.
14	Si	4i	16	Si	4i	4.16	.
14	Si	4i	17	Si	4i	3.53	.
14	Si	4i	18	Si	4i	5.68	.
14	Si	4i	19	Si	4i	5.40	.
14	Si	4i	20	Si	4i	4.02	.
15	Si	4i	16	Si	4i	2.53	.
15	Si	4i	17	Si	4i	4.02	.
15	Si	4i	18	Si	4i	5.40	.
15	Si	4i	19	Si	4i	5.68	.
15	Si	4i	20	Si	4i	5.05	.
16	Si	4i	17	Si	4i	5.40	.
16	Si	4i	18	Si	4i	4.02	.
16	Si	4i	19	Si	4i	5.05	.
16	Si	4i	20	Si	4i	5.68	.
17	Si	4i	18	Si	4i	2.89	.
17	Si	4i	19	Si	4i	4.16	.
17	Si	4i	20	Si	4i	3.86	.
18	Si	4i	19	Si	4i	3.86	.
18	Si	4i	20	Si	4i	4.16	.
19	Si	4i	20	Si	4i	2.53	.

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:

Y2FeSi2

ID:

MMD-2136

Explore database:

Compounds with the same formula: Y2FeSi2 (1 entry found)

Compounds with the same elements: Y-Fe-Si (8 entries found)

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Y2FeSi2

The number of formula units per unit cell

4

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)

10.5693

b (Å)

4.1591

c (Å)

10.0171

α (deg.)

90.000

β (deg.)

119.261

γ (deg.)

90.000

Volume (Å3)

384.149

Density (g/cm3)

5.011

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-722.0 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Y2FeSi2

1 entry found

Compounds with the same elements: Y-Fe-Si

8 entries found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Y-Si system

No entries found

Binary compounds in Fe-Si system

47 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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:

Y₂FeSi₂

Compounds with the same formula: Y₂FeSi₂ (1 entry found)

Y₂FeSi₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Y₂FeSi₂

0.02 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)

Curie temperature, T_C