La21Co8Sb7C12
Alexandria ALEXAlex-ID: agm019297671 · Space group: Fm-3m (#225)
Basic Information
Formula
La21Co8Sb7C12
Alex-ID
agm019297671
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,101.01
ų
Cell a
11.5905
Å
Cell b
11.5905
Å
Cell c
11.5905
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La21Co8Sb7C12
La
21.00 · 43.8%
Co
8.00 · 16.7%
Sb
7.00 · 14.6%
C
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5984
eV/atom
Corrected total energy
-328.5913
eV
Raw total energy
-328.5913
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.9799
Total magnetisation
1.2555
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
La21Co8Sb7C12
Computed at
2024-09-14 14:19:13.039010
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019297671).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm019297671
data_agm019297671
_cell_length_a 11.59049
_cell_length_b 11.59049
_cell_length_c 11.59049
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1101.00653
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La1 La 0.50000 0.84118 0.15882 1.00000
La2 La 0.84118 0.50000 0.50000 1.00000
La3 La 0.50000 0.50000 0.15882 1.00000
La4 La 0.59080 0.13640 0.13640 1.00000
La5 La 0.84118 0.15882 0.50000 1.00000
La6 La 0.50000 0.84118 0.50000 1.00000
La7 La 0.86360 0.86360 0.86360 1.00000
La8 La 0.86360 0.86360 0.40920 1.00000
La9 La 0.50000 0.15882 0.50000 1.00000
La10 La 0.50000 0.15882 0.84118 1.00000
La11 La 0.15882 0.84118 0.50000 1.00000
La12 La 0.15882 0.50000 0.84118 1.00000
La13 La 0.15882 0.50000 0.50000 1.00000
La14 La 0.50000 0.50000 0.84118 1.00000
La15 La 0.86360 0.40920 0.86360 1.00000
La16 La 0.13640 0.59080 0.13640 1.00000
La17 La 0.40920 0.86360 0.86360 1.00000
La18 La 0.84118 0.50000 0.15882 1.00000
La19 La 0.13640 0.13640 0.13640 1.00000
La20 La 0.13640 0.13640 0.59080 1.00000
La21 La 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.69034 0.92897 0.69034 1.00000
Co2 Co 0.30966 0.30966 0.07103 1.00000
Co3 Co 0.07103 0.30966 0.30966 1.00000
Co4 Co 0.92897 0.69034 0.69034 1.00000
Co5 Co 0.30966 0.30966 0.30966 1.00000
Co6 Co 0.69034 0.69034 0.69034 1.00000
Co7 Co 0.69034 0.69034 0.92897 1.00000
Co8 Co 0.30966 0.07103 0.30966 1.00000
Sb1 Sb 0.20942 0.20942 0.79058 1.00000
Sb2 Sb 0.20942 0.79058 0.20942 1.00000
Sb3 Sb 0.79058 0.79058 0.20942 1.00000
Sb4 Sb 0.79058 0.20942 0.79058 1.00000
Sb5 Sb 0.79058 0.20942 0.20942 1.00000
Sb6 Sb 0.20942 0.79058 0.79058 1.00000
Sb7 Sb 0.50000 0.50000 0.50000 1.00000
C1 C 0.11169 0.11169 0.38831 1.00000
C2 C 0.38831 0.11169 0.38831 1.00000
C3 C 0.88831 0.61169 0.88831 1.00000
C4 C 0.61169 0.88831 0.61169 1.00000
C5 C 0.61169 0.61169 0.88831 1.00000
C6 C 0.11169 0.38831 0.11169 1.00000
C7 C 0.38831 0.11169 0.11169 1.00000
C8 C 0.11169 0.38831 0.38831 1.00000
C9 C 0.38831 0.38831 0.11169 1.00000
C10 C 0.88831 0.88831 0.61169 1.00000
C11 C 0.61169 0.88831 0.88831 1.00000
C12 C 0.88831 0.61169 0.61169 1.00000
