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CsCd2MoF8

Alexandria ALEX

Alex-ID: agm004909615 · Space group: P-1 (#2)

Basic Information

Formula
CsCd2MoF8
Alex-ID
agm004909615
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
224.47
ų
Cell a
5.2640
Å
Cell b
5.5825
Å
Cell c
7.9181
Å
α angle
79.66
°
β angle
81.62
°
γ angle
81.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd2MoF8
Cs
1.00 · 8.3%
Cd
2.00 · 16.7%
Mo
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-2.6663
eV/atom
Corrected total energy
-56.8942
eV
Raw total energy
-53.3632
eV

Electronic Structure

Indirect band gap
2.2940
eV
Direct band gap
2.3400
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_439_spg2

Decomposition

CsCdMoF6 CdF2

Computed at

2022-12-20 14:13:47.631723

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: agm004909615).

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 agm004909615
data_agm004909615
_cell_length_a     5.26399
_cell_length_b     5.58251
_cell_length_c     7.91807
_cell_angle_alpha  79.66428
_cell_angle_beta   81.62360
_cell_angle_gamma  81.07696
_cell_volume       224.46834
_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 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.45573 0.45564 0.73497 1.00000
  Cd2 Cd 0.54427 0.54436 0.26503 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  F1 F 0.15688 0.74105 0.20143 1.00000
  F2 F 0.71031 0.77059 0.03015 1.00000
  F3 F 0.77992 0.21001 0.18032 1.00000
  F4 F 0.84312 0.25895 0.79857 1.00000
  F5 F 0.28969 0.22941 0.96985 1.00000
  F6 F 0.22008 0.78999 0.81968 1.00000
  F7 F 0.60390 0.70109 0.49546 1.00000
  F8 F 0.39610 0.29891 0.50454 1.00000
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