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Cr2Cl

Alexandria ALEX

Alex-ID: agm005503153 · Space group: P-62m (#189)

Basic Information

Formula
Cr2Cl
Alex-ID
agm005503153
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
136.75
ų
Cell a
7.2033
Å
Cell b
7.2033
Å
Cell c
3.0431
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Cl
Cr
6.00 · 66.7%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.9923
eV/atom
Formation energy
0.2963
eV/atom
Corrected total energy
-58.8352
eV
Raw total energy
-58.8352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2789
Total magnetisation
1.6611
μB

Additional Information

Prototype ID

AB2_2673_spg189

Decomposition

CrCl3 Cr

Computed at

2023-03-20 08:05:31.844103

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: agm005503153).

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 agm005503153
data_agm005503153
_cell_length_a     7.20331
_cell_length_b     7.20331
_cell_length_c     3.04314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       136.74691
_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 0.34525 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.34525 0.00000 1.00000
  Cr3 Cr 0.65475 0.65475 0.00000 1.00000
  Cr4 Cr 0.66518 0.00000 0.50000 1.00000
  Cr5 Cr 0.00000 0.66518 0.50000 1.00000
  Cr6 Cr 0.33482 0.33482 0.50000 1.00000
  Cl1 Cl 0.33333 0.66667 0.00000 1.00000
  Cl2 Cl 0.66667 0.33333 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.50000 1.00000
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