Sm21Al8Bi7C12
Alexandria ALEXAlex-ID: agm019109983 · Space group: Fm-3m (#225)
Basic Information
Formula
Sm21Al8Bi7C12
Alex-ID
agm019109983
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,101.47
ų
Cell a
11.5912
Å
Cell b
11.5912
Å
Cell c
11.5912
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm21Al8Bi7C12
Sm
21.00 · 43.8%
Al
8.00 · 16.7%
Bi
7.00 · 14.6%
C
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5446
eV/atom
Corrected total energy
-293.0593
eV
Raw total energy
-293.0593
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
32.1126
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
Sm21Al8Bi7C12
Computed at
2025-01-17 19:40:19
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: agm019109983).
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 agm019109983
data_agm019109983
_cell_length_a 11.59119
_cell_length_b 11.59119
_cell_length_c 11.59119
_cell_angle_alpha 60.01048
_cell_angle_beta 60.01048
_cell_angle_gamma 60.01048
_cell_volume 1101.46967
_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
Sm1 Sm 0.65582 0.00000 0.34418 1.00000
Sm2 Sm 0.99997 0.34418 0.99997 1.00000
Sm3 Sm 0.00000 0.65582 0.34418 1.00000
Sm4 Sm 0.35948 0.35948 0.35948 1.00000
Sm5 Sm 0.34418 0.99997 0.99997 1.00000
Sm6 Sm 0.65582 0.34418 0.00000 1.00000
Sm7 Sm 0.64056 0.07839 0.64056 1.00000
Sm8 Sm 0.64056 0.64056 0.07839 1.00000
Sm9 Sm 0.34418 0.65582 0.00000 1.00000
Sm10 Sm 0.34418 0.00000 0.65582 1.00000
Sm11 Sm 0.65582 0.00003 0.00003 1.00000
Sm12 Sm 0.00003 0.00003 0.65582 1.00000
Sm13 Sm 0.00003 0.65582 0.00003 1.00000
Sm14 Sm 0.00000 0.34418 0.65582 1.00000
Sm15 Sm 0.07839 0.64056 0.64056 1.00000
Sm16 Sm 0.92161 0.35944 0.35944 1.00000
Sm17 Sm 0.64052 0.64052 0.64052 1.00000
Sm18 Sm 0.99997 0.99997 0.34418 1.00000
Sm19 Sm 0.35944 0.92161 0.35944 1.00000
Sm20 Sm 0.35944 0.35944 0.92161 1.00000
Sm21 Sm 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.55433 0.81520 0.81520 1.00000
Al2 Al 0.18480 0.18480 0.44567 1.00000
Al3 Al 0.18474 0.18474 0.18474 1.00000
Al4 Al 0.81526 0.81526 0.81526 1.00000
Al5 Al 0.18480 0.44567 0.18480 1.00000
Al6 Al 0.81520 0.55433 0.81520 1.00000
Al7 Al 0.81520 0.81520 0.55433 1.00000
Al8 Al 0.44567 0.18480 0.18480 1.00000
Bi1 Bi 0.29248 0.70749 0.70749 1.00000
Bi2 Bi 0.70749 0.70749 0.29248 1.00000
Bi3 Bi 0.70752 0.29251 0.29251 1.00000
Bi4 Bi 0.29251 0.29251 0.70752 1.00000
Bi5 Bi 0.29251 0.70752 0.29251 1.00000
Bi6 Bi 0.70749 0.29248 0.70749 1.00000
Bi7 Bi 0.00000 0.00000 0.00000 1.00000
C1 C 0.39846 0.10152 0.10152 1.00000
C2 C 0.39850 0.39850 0.10160 1.00000
C3 C 0.89848 0.89848 0.60154 1.00000
C4 C 0.60150 0.60150 0.89840 1.00000
C5 C 0.89840 0.60150 0.60150 1.00000
C6 C 0.10152 0.10152 0.39846 1.00000
C7 C 0.39850 0.10160 0.39850 1.00000
C8 C 0.10152 0.39846 0.10152 1.00000
C9 C 0.10160 0.39850 0.39850 1.00000
C10 C 0.60154 0.89848 0.89848 1.00000
C11 C 0.60150 0.89840 0.60150 1.00000
C12 C 0.89848 0.60154 0.89848 1.00000
