La2ThCl9
Alexandria ALEXAlex-ID: agm071376996 · Space group: P4_332 (#212)
Basic Information
Formula
La2ThCl9
Alex-ID
agm071376996
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,843.05
ų
Cell a
12.2606
Å
Cell b
12.2606
Å
Cell c
12.2606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La2ThCl9
La
8.00 · 16.7%
Th
4.00 · 8.3%
Cl
36.00 · 75.0%
Energy & Stability
Energy above hull
0.1346
eV/atom
Formation energy
-2.5919
eV/atom
Corrected total energy
-238.6595
eV
Raw total energy
-238.6595
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.8144
Total magnetisation
5.2336
μB
Additional Information
Prototype ID
AB2C9_362_spg212
Decomposition
ThCl4 Th LaCl3
Computed at
2024-09-12 01:24:39.189696
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: agm071376996).
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 agm071376996
data_agm071376996
_cell_length_a 12.26062
_cell_length_b 12.26062
_cell_length_c 12.26062
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1843.05197
_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
La1 La 0.76550 0.76550 0.76550 1.00000
La2 La 0.73450 0.23450 0.26550 1.00000
La3 La 0.23450 0.26550 0.73450 1.00000
La4 La 0.26550 0.73450 0.23450 1.00000
La5 La 0.01550 0.51550 0.98450 1.00000
La6 La 0.48450 0.48450 0.48450 1.00000
La7 La 0.51550 0.98450 0.01550 1.00000
La8 La 0.98450 0.01550 0.51550 1.00000
Th1 Th 0.12500 0.12500 0.12500 1.00000
Th2 Th 0.37500 0.87500 0.62500 1.00000
Th3 Th 0.87500 0.62500 0.37500 1.00000
Th4 Th 0.62500 0.37500 0.87500 1.00000
Cl1 Cl 0.62500 0.04454 0.20546 1.00000
Cl2 Cl 0.87500 0.95546 0.70546 1.00000
Cl3 Cl 0.37500 0.54454 0.29454 1.00000
Cl4 Cl 0.12500 0.45546 0.79454 1.00000
Cl5 Cl 0.20546 0.62500 0.04454 1.00000
Cl6 Cl 0.70546 0.87500 0.95546 1.00000
Cl7 Cl 0.29454 0.37500 0.54454 1.00000
Cl8 Cl 0.79454 0.12500 0.45546 1.00000
Cl9 Cl 0.04454 0.20546 0.62500 1.00000
Cl10 Cl 0.95546 0.70546 0.87500 1.00000
Cl11 Cl 0.54454 0.29454 0.37500 1.00000
Cl12 Cl 0.45546 0.79454 0.12500 1.00000
Cl13 Cl 0.90097 0.13764 0.12847 1.00000
Cl14 Cl 0.59903 0.86236 0.62847 1.00000
Cl15 Cl 0.09903 0.63764 0.37153 1.00000
Cl16 Cl 0.40097 0.36236 0.87153 1.00000
Cl17 Cl 0.12847 0.90097 0.13764 1.00000
Cl18 Cl 0.62847 0.59903 0.86236 1.00000
Cl19 Cl 0.37153 0.09903 0.63764 1.00000
Cl20 Cl 0.87153 0.40097 0.36236 1.00000
Cl21 Cl 0.13764 0.12847 0.90097 1.00000
Cl22 Cl 0.86236 0.62847 0.59903 1.00000
Cl23 Cl 0.63764 0.37153 0.09903 1.00000
Cl24 Cl 0.36236 0.87153 0.40097 1.00000
Cl25 Cl 0.38764 0.65097 0.62153 1.00000
Cl26 Cl 0.11236 0.34903 0.12153 1.00000
Cl27 Cl 0.88764 0.84903 0.37847 1.00000
Cl28 Cl 0.61236 0.15097 0.87847 1.00000
Cl29 Cl 0.15097 0.87847 0.61236 1.00000
Cl30 Cl 0.84903 0.37847 0.88764 1.00000
Cl31 Cl 0.34903 0.12153 0.11236 1.00000
Cl32 Cl 0.65097 0.62153 0.38764 1.00000
Cl33 Cl 0.37847 0.88764 0.84903 1.00000
Cl34 Cl 0.87847 0.61236 0.15097 1.00000
Cl35 Cl 0.62153 0.38764 0.65097 1.00000
Cl36 Cl 0.12153 0.11236 0.34903 1.00000
