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CrCl

Alexandria ALEX

Alex-ID: agm005441830 · Space group: Cm (#8)

Basic Information

Formula
CrCl
Alex-ID
agm005441830
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
119.03
ų
Cell a
6.2939
Å
Cell b
6.2939
Å
Cell c
6.2782
Å
α angle
71.50
°
β angle
71.50
°
γ angle
30.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCl
Cr
3.00 · 50.0%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4357
eV/atom
Formation energy
-0.6083
eV/atom
Corrected total energy
-36.2813
eV
Raw total energy
-36.2813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0711
eV
DOS at Fermi level
2.5220
Total magnetisation
3.5755
μB

Additional Information

Prototype ID

AB_1837_spg8

Decomposition

CrCl3 Cr

Computed at

2023-03-19 09:03:31.851413

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: agm005441830).

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 agm005441830
data_agm005441830
_cell_length_a     6.29391
_cell_length_b     6.29391
_cell_length_c     6.27825
_cell_angle_alpha  71.50049
_cell_angle_beta   71.50049
_cell_angle_gamma  30.44976
_cell_volume       119.02846
_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 0.74873 0.74873 0.92173 1.00000
  Cr2 Cr 0.87950 0.87950 0.57252 1.00000
  Cr3 Cr 0.22525 0.22525 0.52227 1.00000
  Cl1 Cl 0.10248 0.10248 0.90972 1.00000
  Cl2 Cl 0.32668 0.32668 0.12162 1.00000
  Cl3 Cl 0.55069 0.55069 0.45214 1.00000
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