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CaThCl6

Alexandria ALEX

Alex-ID: agm069543567 · Space group: C2/m (#12)

Basic Information

Formula
CaThCl6
Alex-ID
agm069543567
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.16
ų
Cell a
6.8522
Å
Cell b
6.8529
Å
Cell c
7.1077
Å
α angle
82.58
°
β angle
61.32
°
γ angle
74.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaThCl6
Ca
1.00 · 12.5%
Th
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-2.6778
eV/atom
Corrected total energy
-38.3703
eV
Raw total energy
-38.3703
eV

Electronic Structure

Indirect band gap
4.4735
eV
Direct band gap
4.4966
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

ThCl4 CaCl2

Computed at

2024-12-17 00:20:13

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: agm069543567).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm069543567
data_agm069543567
_cell_length_a     6.85221
_cell_length_b     6.85285
_cell_length_c     7.10773
_cell_angle_alpha  82.57621
_cell_angle_beta   61.31684
_cell_angle_gamma  74.50681
_cell_volume       282.16269
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.74714 0.74511 0.00055 1.00000
  Cl2 Cl 0.88711 0.25494 0.71287 1.00000
  Cl3 Cl 0.25286 0.25489 0.99945 1.00000
  Cl4 Cl 0.39899 0.74596 0.71299 1.00000
  Cl5 Cl 0.11289 0.74506 0.28713 1.00000
  Cl6 Cl 0.60101 0.25404 0.28701 1.00000
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