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CsNaThCl6

Alexandria ALEX

Alex-ID: agm068125347 · Space group: P312 (#149)

Basic Information

Formula
CsNaThCl6
Alex-ID
agm068125347
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
354.31
ų
Cell a
7.3383
Å
Cell b
7.3383
Å
Cell c
7.5972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaThCl6
Cs
1.00 · 11.1%
Na
1.00 · 11.1%
Th
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5003
eV/atom
Corrected total energy
-39.6240
eV
Raw total energy
-39.6240
eV

Electronic Structure

Indirect band gap
4.8134
eV
Direct band gap
4.8222
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CsNaThCl6

Computed at

2024-09-14 02:43:40.773257

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: agm068125347).

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 agm068125347
data_agm068125347
_cell_length_a     7.33832
_cell_length_b     7.33832
_cell_length_c     7.59722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       354.30557
_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
  Cs1 Cs 0.33333 0.66667 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.66667 0.33333 0.50000 1.00000
  Cl1 Cl 0.69918 0.04926 0.29610 1.00000
  Cl2 Cl 0.69918 0.64991 0.70390 1.00000
  Cl3 Cl 0.35009 0.04926 0.70390 1.00000
  Cl4 Cl 0.95074 0.30082 0.70390 1.00000
  Cl5 Cl 0.35009 0.30082 0.29610 1.00000
  Cl6 Cl 0.95074 0.64991 0.29610 1.00000
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