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CrCl5

Alexandria ALEX

Alex-ID: agm005473486 · Space group: C2/m (#12)

Basic Information

Formula
CrCl5
Alex-ID
agm005473486
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.35
ų
Cell a
7.1090
Å
Cell b
7.1090
Å
Cell c
8.0407
Å
α angle
57.20
°
β angle
57.20
°
γ angle
28.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCl5
Cr
1.00 · 16.7%
Cl
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
-1.0403
eV/atom
Corrected total energy
-22.1347
eV
Raw total energy
-22.1347
eV

Electronic Structure

Indirect band gap
0.0524
eV
Direct band gap
0.2203
eV
DOS at Fermi level
0.8204
Total magnetisation
0.9950
μB

Additional Information

Prototype ID

AB5_337_spg8

Decomposition

CrCl4 Cr2Cl13

Computed at

2023-03-19 09:11:33.132495

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: agm005473486).

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 agm005473486
data_agm005473486
_cell_length_a     7.10897
_cell_length_b     7.10897
_cell_length_c     8.04072
_cell_angle_alpha  57.19786
_cell_angle_beta   57.19786
_cell_angle_gamma  28.61447
_cell_volume       161.35396
_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 0.77775 0.77775 0.94445 1.00000
  Cl1 Cl 0.86874 0.86874 0.10377 1.00000
  Cl2 Cl 0.68678 0.68678 0.78515 1.00000
  Cl3 Cl 0.27784 0.27784 0.44432 1.00000
  Cl4 Cl 0.40322 0.40322 0.73509 1.00000
  Cl5 Cl 0.15234 0.15234 0.15389 1.00000
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