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Cr2Cl

Alexandria ALEX

Alex-ID: agm005442467 · Space group: Cmcm (#63)

Basic Information

Formula
Cr2Cl
Alex-ID
agm005442467
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
117.09
ų
Cell a
9.1657
Å
Cell b
9.1657
Å
Cell c
3.0215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Cl
Cr
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6751
eV/atom
Formation energy
-0.0208
eV/atom
Corrected total energy
-41.1263
eV
Raw total energy
-41.1263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0780
eV
DOS at Fermi level
1.5716
Total magnetisation
0.8669
μB

Additional Information

Prototype ID

AB2_2299_spg63

Decomposition

CrCl3 Cr

Computed at

2023-03-19 09:04:45.021866

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: agm005442467).

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 agm005442467
data_agm005442467
_cell_length_a     9.16569
_cell_length_b     9.16569
_cell_length_c     3.02155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.53043
_cell_volume       117.09047
_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 0.33250 0.66750 0.75000 1.00000
  Cr2 Cr 0.66750 0.33250 0.25000 1.00000
  Cr3 Cr 0.77022 0.22978 0.75000 1.00000
  Cr4 Cr 0.22978 0.77022 0.25000 1.00000
  Cl1 Cl 0.10307 0.89693 0.75000 1.00000
  Cl2 Cl 0.89693 0.10307 0.25000 1.00000
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