NovoMag Database

Material:

Sc₃FeC₄

ID:

MMD-2372

Explore database:

Compounds with the same formula: Sc₃FeC₄ (1 entry found)

Compounds with the same elements: Sc-Fe-C (2 entries found)

Space group:

Crystal system	orthorhombic
Space group number	71
Hermann-Mauguin	Immm
Hall	-I 2 2
Point group	mmm

Structure data:

Normalized formula	Sc₃FeC₄
The number of formula units per unit cell	2
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)	3.3936
b (Å)	4.3562
c (Å)	12.1136
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	179.080
Density (g/cm³)	4.428

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-511.6 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: Sc₃FeC₄	1 entry found
Compounds with the same elements: Sc-Fe-C	2 entries found
Binary compounds in Sc-Fe system	5 entries found
Binary compounds in Sc-C system	No entries found
Binary compounds in Fe-C system	19 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	1.15 μ_B/cell
Averaged magnetic moment	0.07 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.07 T (= 55.7 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	Sc	2d	0.000000	0.500000	0.000000	-0.02	.	.
2	Sc	2d	0.000000	0.000000	0.188500	-0.02	.	.
3	Sc	4i	0.500000	0.500000	0.311500	-0.02	.	.
4	Sc	4i	0.500000	0.000000	0.500000	-0.02	.	.
5	Sc	4i	0.500000	0.500000	0.688500	-0.02	.	.
6	Sc	4i	0.000000	0.000000	0.811500	-0.02	.	.
7	Fe	2b	0.500000	0.000000	0.000000	0.64	.	.
8	Fe	2b	0.000000	0.500000	0.500000	0.64	.	.
9	C	8l	0.000000	0.834199	0.376084	-0.00	.	.
10	C	8l	0.500000	0.665801	0.123916	-0.00	.	.
11	C	8l	0.500000	0.334199	0.123916	-0.00	.	.
12	C	8l	0.000000	0.165801	0.376084	-0.00	.	.
13	C	8l	0.500000	0.334199	0.876084	-0.00	.	.
14	C	8l	0.000000	0.165801	0.623916	-0.00	.	.
15	C	8l	0.000000	0.834199	0.623916	-0.00	.	.
16	C	8l	0.500000	0.665801	0.876084	-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	Sc	2d	2	Sc	2d	3.16	.
1	Sc	2d	3	Sc	4i	4.14	.
1	Sc	2d	4	Sc	4i	6.66	.
1	Sc	2d	5	Sc	4i	4.14	.
1	Sc	2d	6	Sc	4i	3.16	.
1	Sc	2d	7	Fe	2b	2.76	.
1	Sc	2d	8	Fe	2b	6.06	.
1	Sc	2d	9	C	8l	4.78	.
1	Sc	2d	10	C	8l	2.38	.
1	Sc	2d	11	C	8l	2.38	.
1	Sc	2d	12	C	8l	4.78	.
1	Sc	2d	13	C	8l	2.38	.
1	Sc	2d	14	C	8l	4.78	.
1	Sc	2d	15	C	8l	4.78	.
1	Sc	2d	16	C	8l	2.38	.
2	Sc	2d	3	Sc	4i	3.14	.
2	Sc	2d	4	Sc	4i	4.14	.
2	Sc	2d	5	Sc	4i	6.66	.
2	Sc	2d	6	Sc	4i	4.57	.
2	Sc	2d	7	Fe	2b	2.84	.
2	Sc	2d	8	Fe	2b	4.36	.
2	Sc	2d	9	C	8l	2.38	.
2	Sc	2d	10	C	8l	2.37	.
2	Sc	2d	11	C	8l	2.37	.
2	Sc	2d	12	C	8l	2.38	.
2	Sc	2d	13	C	8l	4.40	.
2	Sc	2d	14	C	8l	5.32	.
2	Sc	2d	15	C	8l	5.32	.
2	Sc	2d	16	C	8l	4.40	.
3	Sc	4i	4	Sc	4i	3.16	.
3	Sc	4i	5	Sc	4i	4.57	.
3	Sc	4i	6	Sc	4i	6.66	.
3	Sc	4i	7	Fe	2b	4.36	.
3	Sc	4i	8	Fe	2b	2.84	.
3	Sc	4i	9	C	8l	2.37	.
3	Sc	4i	10	C	8l	2.38	.
3	Sc	4i	11	C	8l	2.38	.
3	Sc	4i	12	C	8l	2.37	.
3	Sc	4i	13	C	8l	5.32	.
3	Sc	4i	14	C	8l	4.40	.
3	Sc	4i	15	C	8l	4.40	.
3	Sc	4i	16	C	8l	5.32	.
4	Sc	4i	5	Sc	4i	3.16	.
4	Sc	4i	6	Sc	4i	4.14	.
4	Sc	4i	7	Fe	2b	6.06	.
4	Sc	4i	8	Fe	2b	2.76	.
4	Sc	4i	9	C	8l	2.38	.
4	Sc	4i	10	C	8l	4.78	.
4	Sc	4i	11	C	8l	4.78	.
4	Sc	4i	12	C	8l	2.38	.
4	Sc	4i	13	C	8l	4.78	.
4	Sc	4i	14	C	8l	2.38	.
4	Sc	4i	15	C	8l	2.38	.
4	Sc	4i	16	C	8l	4.78	.
5	Sc	4i	6	Sc	4i	3.14	.
5	Sc	4i	7	Fe	2b	4.36	.
5	Sc	4i	8	Fe	2b	2.84	.
5	Sc	4i	9	C	8l	4.40	.
5	Sc	4i	10	C	8l	5.32	.
5	Sc	4i	11	C	8l	5.32	.
5	Sc	4i	12	C	8l	4.40	.
5	Sc	4i	13	C	8l	2.38	.
5	Sc	4i	14	C	8l	2.37	.
5	Sc	4i	15	C	8l	2.37	.
5	Sc	4i	16	C	8l	2.38	.
6	Sc	4i	7	Fe	2b	2.84	.
6	Sc	4i	8	Fe	2b	4.36	.
6	Sc	4i	9	C	8l	5.32	.
6	Sc	4i	10	C	8l	4.40	.
6	Sc	4i	11	C	8l	4.40	.
6	Sc	4i	12	C	8l	5.32	.
6	Sc	4i	13	C	8l	2.37	.
6	Sc	4i	14	C	8l	2.38	.
6	Sc	4i	15	C	8l	2.38	.
6	Sc	4i	16	C	8l	2.37	.
7	Fe	2b	8	Fe	2b	6.66	.
7	Fe	2b	9	C	8l	4.91	.
7	Fe	2b	10	C	8l	2.09	.
7	Fe	2b	11	C	8l	2.09	.
7	Fe	2b	12	C	8l	4.91	.
7	Fe	2b	13	C	8l	2.09	.
7	Fe	2b	14	C	8l	4.91	.
7	Fe	2b	15	C	8l	4.91	.
7	Fe	2b	16	C	8l	2.09	.
8	Fe	2b	9	C	8l	2.09	.
8	Fe	2b	10	C	8l	4.91	.
8	Fe	2b	11	C	8l	4.91	.
8	Fe	2b	12	C	8l	2.09	.
8	Fe	2b	13	C	8l	4.91	.
8	Fe	2b	14	C	8l	2.09	.
8	Fe	2b	15	C	8l	2.09	.
8	Fe	2b	16	C	8l	4.91	.
9	C	8l	10	C	8l	3.57	.
9	C	8l	11	C	8l	4.12	.
9	C	8l	12	C	8l	1.44	.
9	C	8l	13	C	8l	6.66	.
9	C	8l	14	C	8l	3.33	.
9	C	8l	15	C	8l	3.00	.
9	C	8l	16	C	8l	6.33	.
10	C	8l	11	C	8l	1.44	.
10	C	8l	12	C	8l	4.12	.
10	C	8l	13	C	8l	3.33	.
10	C	8l	14	C	8l	6.66	.
10	C	8l	15	C	8l	6.33	.
10	C	8l	16	C	8l	3.00	.
11	C	8l	12	C	8l	3.57	.
11	C	8l	13	C	8l	3.00	.
11	C	8l	14	C	8l	6.33	.
11	C	8l	15	C	8l	6.66	.
11	C	8l	16	C	8l	3.33	.
12	C	8l	13	C	8l	6.33	.
12	C	8l	14	C	8l	3.00	.
12	C	8l	15	C	8l	3.33	.
12	C	8l	16	C	8l	6.66	.
13	C	8l	14	C	8l	3.57	.
13	C	8l	15	C	8l	4.12	.
13	C	8l	16	C	8l	1.44	.
14	C	8l	15	C	8l	1.44	.
14	C	8l	16	C	8l	4.12	.
15	C	8l	16	C	8l	3.57	.

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:

Sc3FeC4

ID:

MMD-2372

Explore database:

Compounds with the same formula: Sc3FeC4 (1 entry found)

Compounds with the same elements: Sc-Fe-C (2 entries found)

Space group:

Crystal system

orthorhombic

Space group number

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Sc3FeC4

The number of formula units per unit cell

2

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)

3.3936

b (Å)

4.3562

c (Å)

12.1136

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

179.080

Density (g/cm3)

4.428

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-511.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Sc3FeC4

1 entry found

Compounds with the same elements: Sc-Fe-C

2 entries found

Binary compounds in Sc-Fe system

5 entries found

Binary compounds in Sc-C system

No entries found

Binary compounds in Fe-C system

19 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.15 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.07 T (= 55.7 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:

Sc₃FeC₄

Compounds with the same formula: Sc₃FeC₄ (1 entry found)

Sc₃FeC₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Sc₃FeC₄

1.15 μ_B/cell

0.07 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.07 T (= 55.7 emu/cm³)

Curie temperature, T_C