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Cr2CdF8

Alexandria ALEX

Alex-ID: agm005996503 · Space group: C2/m (#12)

Basic Information

Formula
Cr2CdF8
Alex-ID
agm005996503
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.28
ų
Cell a
4.0852
Å
Cell b
6.2210
Å
Cell c
7.2073
Å
α angle
125.41
°
β angle
89.99
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2CdF8
Cr
2.00 · 18.2%
F
8.00 · 72.7%
Cd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-2.7598
eV/atom
Corrected total energy
-61.8920
eV
Raw total energy
-57.8660
eV

Electronic Structure

Indirect band gap
1.9879
eV
Direct band gap
2.0255
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

CrF3 CdF2

Computed at

2023-10-15 09:35:38.500928

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: agm005996503).

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 agm005996503
data_agm005996503
_cell_length_a     4.08516
_cell_length_b     6.22096
_cell_length_c     7.20729
_cell_angle_alpha  125.40886
_cell_angle_beta   89.98823
_cell_angle_gamma  90.25965
_cell_volume       149.28285
_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
  Cr1 Cr 0.24887 0.24211 0.62099 1.00000
  Cr2 Cr 0.75113 0.75789 0.37899 1.00000
  F1 F 0.24926 0.82918 0.41464 1.00000
  F2 F 0.75074 0.17082 0.58533 1.00000
  F3 F 0.75150 0.78397 0.12973 1.00000
  F4 F 0.24870 0.21579 0.34552 1.00000
  F5 F 0.26222 0.60812 0.80395 1.00000
  F6 F 0.24850 0.21604 0.87026 1.00000
  F7 F 0.75130 0.78420 0.65446 1.00000
  F8 F 0.73778 0.39188 0.19605 1.00000
  Cd1 Cd 0.00000 0.00000 0.99999 1.00000
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