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Ca4ThF12

Alexandria ALEX

Alex-ID: agm005256205 · Space group: C2/m (#12)

Basic Information

Formula
Ca4ThF12
Alex-ID
agm005256205
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.82
ų
Cell a
3.9220
Å
Cell b
4.2622
Å
Cell c
15.9282
Å
α angle
91.10
°
β angle
97.06
°
γ angle
117.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4ThF12
Ca
4.00 · 23.5%
Th
1.00 · 5.9%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-4.2278
eV/atom
Corrected total energy
-104.3491
eV
Raw total energy
-104.3491
eV

Electronic Structure

Indirect band gap
5.8678
eV
Direct band gap
5.9963
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_308_spg12

Decomposition

ThF4 CaF2

Computed at

2024-10-19 22:24:27

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: agm005256205).

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 agm005256205
data_agm005256205
_cell_length_a     3.92201
_cell_length_b     4.26223
_cell_length_c     15.92823
_cell_angle_alpha  91.09637
_cell_angle_beta   97.06482
_cell_angle_gamma  117.35831
_cell_volume       233.82142
_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 0.94554 0.94417 0.98178 1.00000
  Ca2 Ca 0.14931 0.54406 0.78964 1.00000
  Ca3 Ca 0.36883 0.17378 0.59859 1.00000
  Ca4 Ca 0.57270 0.77363 0.40645 1.00000
  Th1 Th 0.75905 0.35874 0.19414 1.00000
  F1 F 0.22730 0.55381 0.93605 1.00000
  F2 F 0.67908 0.84129 0.55142 1.00000
  F3 F 0.83911 0.87670 0.83678 1.00000
  F4 F 0.45724 0.20437 0.74497 1.00000
  F5 F 0.92034 0.52568 0.34957 1.00000
  F6 F 0.06104 0.51367 0.64327 1.00000
  F7 F 0.99163 0.88883 0.12995 1.00000
  F8 F 0.29103 0.16410 0.45217 1.00000
  F9 F 0.22519 0.21564 0.26931 1.00000
  F10 F 0.52627 0.82841 0.25826 1.00000
  F11 F 0.29269 0.50150 0.11893 1.00000
  F12 F 0.59766 0.19162 0.03872 1.00000
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