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CrH12(CF)8

Alexandria ALEX

Alex-ID: agm005243398 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
CrH12(CF)8
Alex-ID
agm005243398
Elements
4
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
386.06
ų
Cell a
8.1731
Å
Cell b
8.1731
Å
Cell c
8.1731
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrH12(CF)8
Cr
1.00 · 3.4%
H
12.00 · 41.4%
C
8.00 · 27.6%
F
8.00 · 27.6%

Energy & Stability

Energy above hull
1.4736
eV/atom
Formation energy
0.2923
eV/atom
Corrected total energy
-125.1792
eV
Raw total energy
-123.1662
eV

Electronic Structure

Indirect band gap
0.4501
eV
Direct band gap
0.4602
eV
DOS at Fermi level
1.3066
Total magnetisation
6.0015
μB

Additional Information

Prototype ID

AB8C8D12_0_spg225

Decomposition

CrF3 HF H4C C

Computed at

2023-05-12 11:03:06.356403

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: agm005243398).

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 agm005243398
data_agm005243398
_cell_length_a     8.17314
_cell_length_b     8.17314
_cell_length_c     8.17314
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       386.05751
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.23180 0.00000 1.00000
  H2 H 0.00000 0.76820 0.00000 1.00000
  H3 H 0.76820 0.00000 0.23180 1.00000
  H4 H 0.23180 0.00000 0.76820 1.00000
  H5 H 0.00000 0.00000 0.23180 1.00000
  H6 H 0.23180 0.76820 0.00000 1.00000
  H7 H 0.00000 0.00000 0.76820 1.00000
  H8 H 0.76820 0.23180 0.00000 1.00000
  H9 H 0.23180 0.00000 0.00000 1.00000
  H10 H 0.76820 0.00000 0.00000 1.00000
  H11 H 0.00000 0.76820 0.23180 1.00000
  H12 H 0.00000 0.23180 0.76820 1.00000
  C1 C 0.25000 0.25000 0.25000 1.00000
  C2 C 0.75000 0.75000 0.75000 1.00000
  C3 C 0.17443 0.82557 0.17443 1.00000
  C4 C 0.82557 0.17443 0.82557 1.00000
  C5 C 0.17443 0.17443 0.82557 1.00000
  C6 C 0.82557 0.82557 0.17443 1.00000
  C7 C 0.82557 0.17443 0.17443 1.00000
  C8 C 0.17443 0.82557 0.82557 1.00000
  F1 F 0.31716 0.31716 0.31716 1.00000
  F2 F 0.68284 0.68284 0.68284 1.00000
  F3 F 0.04853 0.31716 0.31716 1.00000
  F4 F 0.31716 0.31716 0.04853 1.00000
  F5 F 0.95147 0.68284 0.68284 1.00000
  F6 F 0.68284 0.68284 0.95147 1.00000
  F7 F 0.31716 0.04853 0.31716 1.00000
  F8 F 0.68284 0.95147 0.68284 1.00000
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