Tm21Mn8Bi7C12
Alexandria ALEXAlex-ID: agm019278909 · Space group: Fm-3m (#225)
Basic Information
Formula
Tm21Mn8Bi7C12
Alex-ID
agm019278909
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
943.82
ų
Cell a
11.0104
Å
Cell b
11.0104
Å
Cell c
11.0104
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tm21Mn8Bi7C12
Tm
21.00 · 43.8%
Mn
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
-0.5824
eV/atom
Corrected total energy
-333.0670
eV
Raw total energy
-333.0670
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.3542
Total magnetisation
0.5218
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
Tm21Mn8Bi7C12
Computed at
2024-08-25 15:40:52.545760
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: agm019278909).
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 agm019278909
data_agm019278909
_cell_length_a 11.01037
_cell_length_b 11.01037
_cell_length_c 11.01037
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 943.82244
_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
Tm1 Tm 0.15844 0.84156 0.50000 1.00000
Tm2 Tm 0.50000 0.50000 0.84156 1.00000
Tm3 Tm 0.50000 0.84156 0.15844 1.00000
Tm4 Tm 0.86061 0.86061 0.86061 1.00000
Tm5 Tm 0.84156 0.50000 0.50000 1.00000
Tm6 Tm 0.15844 0.50000 0.84156 1.00000
Tm7 Tm 0.13939 0.13939 0.58183 1.00000
Tm8 Tm 0.13939 0.58183 0.13939 1.00000
Tm9 Tm 0.84156 0.50000 0.15844 1.00000
Tm10 Tm 0.84156 0.15844 0.50000 1.00000
Tm11 Tm 0.15844 0.50000 0.50000 1.00000
Tm12 Tm 0.50000 0.15844 0.50000 1.00000
Tm13 Tm 0.50000 0.50000 0.15844 1.00000
Tm14 Tm 0.50000 0.15844 0.84156 1.00000
Tm15 Tm 0.58183 0.13939 0.13939 1.00000
Tm16 Tm 0.41817 0.86061 0.86061 1.00000
Tm17 Tm 0.13939 0.13939 0.13939 1.00000
Tm18 Tm 0.50000 0.84156 0.50000 1.00000
Tm19 Tm 0.86061 0.86061 0.41817 1.00000
Tm20 Tm 0.86061 0.41817 0.86061 1.00000
Tm21 Tm 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.07655 0.30782 0.30782 1.00000
Mn2 Mn 0.69218 0.92345 0.69218 1.00000
Mn3 Mn 0.69218 0.69218 0.69218 1.00000
Mn4 Mn 0.30782 0.30782 0.30782 1.00000
Mn5 Mn 0.69218 0.69218 0.92345 1.00000
Mn6 Mn 0.30782 0.30782 0.07655 1.00000
Mn7 Mn 0.30782 0.07655 0.30782 1.00000
Mn8 Mn 0.92345 0.69218 0.69218 1.00000
Bi1 Bi 0.79216 0.20784 0.20784 1.00000
Bi2 Bi 0.20784 0.79216 0.20784 1.00000
Bi3 Bi 0.20784 0.79216 0.79216 1.00000
Bi4 Bi 0.79216 0.20784 0.79216 1.00000
Bi5 Bi 0.79216 0.79216 0.20784 1.00000
Bi6 Bi 0.20784 0.20784 0.79216 1.00000
Bi7 Bi 0.50000 0.50000 0.50000 1.00000
C1 C 0.89860 0.60140 0.60140 1.00000
C2 C 0.89860 0.60140 0.89860 1.00000
C3 C 0.39860 0.10140 0.39860 1.00000
C4 C 0.10140 0.39860 0.10140 1.00000
C5 C 0.39860 0.10140 0.10140 1.00000
C6 C 0.60140 0.89860 0.60140 1.00000
C7 C 0.89860 0.89860 0.60140 1.00000
C8 C 0.60140 0.60140 0.89860 1.00000
C9 C 0.60140 0.89860 0.89860 1.00000
C10 C 0.10140 0.39860 0.39860 1.00000
C11 C 0.10140 0.10140 0.39860 1.00000
C12 C 0.39860 0.39860 0.10140 1.00000
