Tm21Fe8Pb7C12
Alexandria ALEXAlex-ID: agm019297616 · Space group: Fm-3m (#225)
Basic Information
Formula
Tm21Fe8Pb7C12
Alex-ID
agm019297616
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
927.62
ų
Cell a
10.9470
Å
Cell b
10.9470
Å
Cell c
10.9470
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tm21Fe8Pb7C12
Tm
21.00 · 43.8%
Fe
8.00 · 16.7%
Pb
7.00 · 14.6%
C
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5098
eV/atom
Corrected total energy
-322.7198
eV
Raw total energy
-322.7198
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5524
Total magnetisation
0.0010
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
Tm21Fe8Pb7C12
Computed at
2024-10-16 04:06:39.533983
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: agm019297616).
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 agm019297616
data_agm019297616
_cell_length_a 10.94701
_cell_length_b 10.94701
_cell_length_c 10.94701
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 927.62310
_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 0.36236 0.36236 0.91293 1.00000
Tm2 Tm 0.63764 0.08707 0.63764 1.00000
Tm3 Tm 0.36236 0.91293 0.36236 1.00000
Tm4 Tm 0.66046 0.00000 0.00000 1.00000
Tm5 Tm 0.66046 0.33954 0.00000 1.00000
Tm6 Tm 0.00000 0.33954 0.66046 1.00000
Tm7 Tm 0.00000 0.00000 0.33954 1.00000
Tm8 Tm 0.08707 0.63764 0.63764 1.00000
Tm9 Tm 0.36236 0.36236 0.36236 1.00000
Tm10 Tm 0.66046 0.00000 0.33954 1.00000
Tm11 Tm 0.00000 0.00000 0.66046 1.00000
Tm12 Tm 0.33954 0.00000 0.66046 1.00000
Tm13 Tm 0.00000 0.66046 0.00000 1.00000
Tm14 Tm 0.91293 0.36236 0.36236 1.00000
Tm15 Tm 0.00000 0.33954 0.00000 1.00000
Tm16 Tm 0.00000 0.66046 0.33954 1.00000
Tm17 Tm 0.50000 0.50000 0.50000 1.00000
Tm18 Tm 0.33954 0.00000 0.00000 1.00000
Tm19 Tm 0.63764 0.63764 0.08707 1.00000
Tm20 Tm 0.33954 0.66046 0.00000 1.00000
Tm21 Tm 0.63764 0.63764 0.63764 1.00000
Fe1 Fe 0.80932 0.80932 0.57205 1.00000
Fe2 Fe 0.19068 0.19068 0.42795 1.00000
Fe3 Fe 0.19068 0.42795 0.19068 1.00000
Fe4 Fe 0.42795 0.19068 0.19068 1.00000
Fe5 Fe 0.80932 0.80932 0.80932 1.00000
Fe6 Fe 0.57205 0.80932 0.80932 1.00000
Fe7 Fe 0.80932 0.57205 0.80932 1.00000
Fe8 Fe 0.19068 0.19068 0.19068 1.00000
Pb1 Pb 0.29090 0.29090 0.70910 1.00000
Pb2 Pb 0.29090 0.70910 0.70910 1.00000
Pb3 Pb 0.70910 0.70910 0.29090 1.00000
Pb4 Pb 0.70910 0.29090 0.29090 1.00000
Pb5 Pb 0.00000 0.00000 0.00000 1.00000
Pb6 Pb 0.70910 0.29090 0.70910 1.00000
Pb7 Pb 0.29090 0.70910 0.29090 1.00000
C1 C 0.39604 0.10396 0.10396 1.00000
C2 C 0.89604 0.60396 0.60396 1.00000
C3 C 0.10396 0.10396 0.39604 1.00000
C4 C 0.89604 0.60396 0.89604 1.00000
C5 C 0.10396 0.39604 0.10396 1.00000
C6 C 0.89604 0.89604 0.60396 1.00000
C7 C 0.60396 0.60396 0.89604 1.00000
C8 C 0.39604 0.10396 0.39604 1.00000
C9 C 0.39604 0.39604 0.10396 1.00000
C10 C 0.10396 0.39604 0.39604 1.00000
C11 C 0.60396 0.89604 0.60396 1.00000
C12 C 0.60396 0.89604 0.89604 1.00000
