TmTh2(BrCl2)3
Alexandria ALEXAlex-ID: agm071551934 · Space group: P4_332 (#212)
Basic Information
Formula
TmTh2(BrCl2)3
Alex-ID
agm071551934
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,778.48
ų
Cell a
12.1157
Å
Cell b
12.1157
Å
Cell c
12.1157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TmTh2(BrCl2)3
Tm
4.00 · 8.3%
Th
8.00 · 16.7%
Br
12.00 · 25.0%
Cl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1583
eV/atom
Formation energy
-2.1227
eV/atom
Corrected total energy
-229.3204
eV
Raw total energy
-229.3204
eV
Electronic Structure
Indirect band gap
0.2527
eV
Direct band gap
0.2605
eV
DOS at Fermi level
5.4010
Total magnetisation
0.9078
μB
Additional Information
Prototype ID
AB2C3D6_653_spg212
Decomposition
ThBr2 TmCl3 TmBr3 ThCl4
Computed at
2024-09-09 18:08:17.691204
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: agm071551934).
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 agm071551934
data_agm071551934
_cell_length_a 12.11574
_cell_length_b 12.11574
_cell_length_c 12.11574
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1778.48336
_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 0.62500 0.62500 0.62500 1.00000
Tm2 Tm 0.87500 0.37500 0.12500 1.00000
Tm3 Tm 0.37500 0.12500 0.87500 1.00000
Tm4 Tm 0.12500 0.87500 0.37500 1.00000
Th1 Th 0.21784 0.21784 0.21784 1.00000
Th2 Th 0.28216 0.78216 0.71784 1.00000
Th3 Th 0.78216 0.71784 0.28216 1.00000
Th4 Th 0.71784 0.28216 0.78216 1.00000
Th5 Th 0.46784 0.96784 0.53216 1.00000
Th6 Th 0.03216 0.03216 0.03216 1.00000
Th7 Th 0.96784 0.53216 0.46784 1.00000
Th8 Th 0.53216 0.46784 0.96784 1.00000
Br1 Br 0.12500 0.60713 0.64287 1.00000
Br2 Br 0.37500 0.39287 0.14287 1.00000
Br3 Br 0.87500 0.10713 0.85713 1.00000
Br4 Br 0.62500 0.89287 0.35713 1.00000
Br5 Br 0.64287 0.12500 0.60713 1.00000
Br6 Br 0.14287 0.37500 0.39287 1.00000
Br7 Br 0.85713 0.87500 0.10713 1.00000
Br8 Br 0.35713 0.62500 0.89287 1.00000
Br9 Br 0.60713 0.64287 0.12500 1.00000
Br10 Br 0.39287 0.14287 0.37500 1.00000
Br11 Br 0.10713 0.85713 0.87500 1.00000
Br12 Br 0.89287 0.35713 0.62500 1.00000
Cl1 Cl 0.41247 0.63942 0.59345 1.00000
Cl2 Cl 0.08753 0.36058 0.09345 1.00000
Cl3 Cl 0.58753 0.13942 0.90655 1.00000
Cl4 Cl 0.91247 0.86058 0.40655 1.00000
Cl5 Cl 0.59345 0.41247 0.63942 1.00000
Cl6 Cl 0.09345 0.08753 0.36058 1.00000
Cl7 Cl 0.90655 0.58753 0.13942 1.00000
Cl8 Cl 0.40655 0.91247 0.86058 1.00000
Cl9 Cl 0.63942 0.59345 0.41247 1.00000
Cl10 Cl 0.36058 0.09345 0.08753 1.00000
Cl11 Cl 0.13942 0.90655 0.58753 1.00000
Cl12 Cl 0.86058 0.40655 0.91247 1.00000
Cl13 Cl 0.88942 0.16247 0.15655 1.00000
Cl14 Cl 0.61058 0.83753 0.65655 1.00000
Cl15 Cl 0.38942 0.33753 0.84345 1.00000
Cl16 Cl 0.11058 0.66247 0.34345 1.00000
Cl17 Cl 0.66247 0.34345 0.11058 1.00000
Cl18 Cl 0.33753 0.84345 0.38942 1.00000
Cl19 Cl 0.83753 0.65655 0.61058 1.00000
Cl20 Cl 0.16247 0.15655 0.88942 1.00000
Cl21 Cl 0.84345 0.38942 0.33753 1.00000
Cl22 Cl 0.34345 0.11058 0.66247 1.00000
Cl23 Cl 0.15655 0.88942 0.16247 1.00000
Cl24 Cl 0.65655 0.61058 0.83753 1.00000
