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Cs2ThCr3F12

Alexandria ALEX

Alex-ID: agm030239228 · Space group: R-3m (#166)

Basic Information

Formula
Cs2ThCr3F12
Alex-ID
agm030239228
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
365.05
ų
Cell a
7.6612
Å
Cell b
7.6612
Å
Cell c
8.4139
Å
α angle
63.20
°
β angle
116.80
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ThCr3F12
Cs
2.00 · 11.1%
Th
1.00 · 5.6%
Cr
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-3.3479
eV/atom
Corrected total energy
-115.3135
eV
Raw total energy
-109.2745
eV

Electronic Structure

Indirect band gap
2.6137
eV
Direct band gap
2.6680
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

CsCrF3 CsThF5 CrF2

Computed at

2025-01-22 12:05:07

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: agm030239228).

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 agm030239228
data_agm030239228
_cell_length_a     7.66120
_cell_length_b     7.66120
_cell_length_c     8.41388
_cell_angle_alpha  63.19641
_cell_angle_beta   116.80359
_cell_angle_gamma  120.02815
_cell_volume       365.04670
_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 0.40314 0.59686 0.70671 1.00000
  Cs2 Cs 0.59686 0.40314 0.29329 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  F1 F 0.69847 0.30153 0.98673 1.00000
  F2 F 0.08889 0.91111 0.33444 1.00000
  F3 F 0.09122 0.34332 0.33874 1.00000
  F4 F 0.69800 0.91161 0.98393 1.00000
  F5 F 0.65668 0.90878 0.33874 1.00000
  F6 F 0.08839 0.30200 0.98393 1.00000
  F7 F 0.30153 0.69847 0.01327 1.00000
  F8 F 0.91111 0.08889 0.66556 1.00000
  F9 F 0.90878 0.65668 0.66126 1.00000
  F10 F 0.30200 0.08839 0.01607 1.00000
  F11 F 0.34332 0.09122 0.66126 1.00000
  F12 F 0.91161 0.69800 0.01607 1.00000
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