Ce21Fe8Sn7C12
Alexandria ALEXAlex-ID: agm019291983 · Space group: Fm-3m (#225)
Basic Information
Formula
Ce21Fe8Sn7C12
Alex-ID
agm019291983
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,005.10
ų
Cell a
11.2437
Å
Cell b
11.2437
Å
Cell c
11.2437
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce21Fe8Sn7C12
Ce
21.00 · 43.8%
Fe
8.00 · 16.7%
Sn
7.00 · 14.6%
C
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4318
eV/atom
Corrected total energy
-351.7465
eV
Raw total energy
-351.7464
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
77.5763
Total magnetisation
9.2007
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
Ce21Fe8Sn7C12
Computed at
2024-09-13 11:12:38.170171
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: agm019291983).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm019291983
data_agm019291983
_cell_length_a 11.24369
_cell_length_b 11.24369
_cell_length_c 11.24369
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1005.10434
_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
Ce1 Ce 0.13693 0.13693 0.13693 1.00000
Ce2 Ce 0.86307 0.86307 0.41079 1.00000
Ce3 Ce 0.13693 0.13693 0.58921 1.00000
Ce4 Ce 0.16203 0.83797 0.50000 1.00000
Ce5 Ce 0.50000 0.83797 0.16203 1.00000
Ce6 Ce 0.50000 0.50000 0.16203 1.00000
Ce7 Ce 0.83797 0.50000 0.50000 1.00000
Ce8 Ce 0.86307 0.41079 0.86307 1.00000
Ce9 Ce 0.58921 0.13693 0.13693 1.00000
Ce10 Ce 0.50000 0.83797 0.50000 1.00000
Ce11 Ce 0.16203 0.50000 0.50000 1.00000
Ce12 Ce 0.50000 0.16203 0.50000 1.00000
Ce13 Ce 0.16203 0.50000 0.83797 1.00000
Ce14 Ce 0.13693 0.58921 0.13693 1.00000
Ce15 Ce 0.83797 0.50000 0.16203 1.00000
Ce16 Ce 0.50000 0.50000 0.83797 1.00000
Ce17 Ce 0.00000 0.00000 0.00000 1.00000
Ce18 Ce 0.83797 0.16203 0.50000 1.00000
Ce19 Ce 0.86307 0.86307 0.86307 1.00000
Ce20 Ce 0.50000 0.16203 0.83797 1.00000
Ce21 Ce 0.41079 0.86307 0.86307 1.00000
Fe1 Fe 0.69378 0.69378 0.69378 1.00000
Fe2 Fe 0.30622 0.30622 0.30622 1.00000
Fe3 Fe 0.30622 0.30622 0.08135 1.00000
Fe4 Fe 0.30622 0.08135 0.30622 1.00000
Fe5 Fe 0.91865 0.69378 0.69378 1.00000
Fe6 Fe 0.69378 0.91865 0.69378 1.00000
Fe7 Fe 0.69378 0.69378 0.91865 1.00000
Fe8 Fe 0.08135 0.30622 0.30622 1.00000
Sn1 Sn 0.79114 0.20886 0.20886 1.00000
Sn2 Sn 0.20886 0.20886 0.79114 1.00000
Sn3 Sn 0.20886 0.79114 0.79114 1.00000
Sn4 Sn 0.79114 0.79114 0.20886 1.00000
Sn5 Sn 0.50000 0.50000 0.50000 1.00000
Sn6 Sn 0.20886 0.79114 0.20886 1.00000
Sn7 Sn 0.79114 0.20886 0.79114 1.00000
C1 C 0.10344 0.10344 0.39656 1.00000
C2 C 0.60344 0.60344 0.89656 1.00000
C3 C 0.10344 0.39656 0.39656 1.00000
C4 C 0.89656 0.60344 0.89656 1.00000
C5 C 0.10344 0.39656 0.10344 1.00000
C6 C 0.89656 0.60344 0.60344 1.00000
C7 C 0.60344 0.89656 0.89656 1.00000
C8 C 0.39656 0.10344 0.39656 1.00000
C9 C 0.39656 0.10344 0.10344 1.00000
C10 C 0.39656 0.39656 0.10344 1.00000
C11 C 0.60344 0.89656 0.60344 1.00000
C12 C 0.89656 0.89656 0.60344 1.00000
