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Cs3ThF7

Alexandria ALEX

Alex-ID: agm022490776 · Space group: Cm (#8)

Basic Information

Formula
Cs3ThF7
Alex-ID
agm022490776
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
283.95
ų
Cell a
7.1446
Å
Cell b
7.1446
Å
Cell c
7.2623
Å
α angle
64.18
°
β angle
115.82
°
γ angle
85.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3ThF7
Cs
3.00 · 27.3%
Th
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-3.7257
eV/atom
Corrected total energy
-60.9187
eV
Raw total energy
-60.9187
eV

Electronic Structure

Indirect band gap
5.8042
eV
Direct band gap
5.8657
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1744
μB

Additional Information

Prototype ID

AB3C7_7_spg8

Decomposition

Cs3ThF7

Computed at

2024-12-21 11:48:12

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: agm022490776).

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 agm022490776
data_agm022490776
_cell_length_a     7.14457
_cell_length_b     7.14457
_cell_length_c     7.26232
_cell_angle_alpha  64.17886
_cell_angle_beta   115.82114
_cell_angle_gamma  85.72367
_cell_volume       283.94952
_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 0.22923 0.24040 0.49525 1.00000
  Cs2 Cs 0.43658 0.56342 0.84620 1.00000
  Cs3 Cs 0.75960 0.77077 0.49525 1.00000
  Th1 Th 0.96136 0.03864 0.97968 1.00000
  F1 F 0.11797 0.88203 0.84178 1.00000
  F2 F 0.10369 0.30781 0.82759 1.00000
  F3 F 0.29533 0.96405 0.30346 1.00000
  F4 F 0.69219 0.89631 0.82759 1.00000
  F5 F 0.65609 0.34391 0.66596 1.00000
  F6 F 0.03595 0.70467 0.30346 1.00000
  F7 F 0.83750 0.16250 0.16426 1.00000
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