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Cr5Cl

Alexandria ALEX

Alex-ID: agm005441737 · Space group: Amm2 (#38)

Basic Information

Formula
Cr5Cl
Alex-ID
agm005441737
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
72.25
ų
Cell a
4.8322
Å
Cell b
4.8322
Å
Cell c
4.0918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Cl
Cr
5.00 · 83.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7692
eV/atom
Formation energy
0.4212
eV/atom
Corrected total energy
-46.8435
eV
Raw total energy
-46.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3881
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

AB5_547_spg38

Decomposition

CrCl3 Cr

Computed at

2023-03-19 08:49:19.734164

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: agm005441737).

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 agm005441737
data_agm005441737
_cell_length_a     4.83221
_cell_length_b     4.83221
_cell_length_c     4.09179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.86700
_cell_volume       72.25365
_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 0.79068 0.20932 0.50000 1.00000
  Cr2 Cr 0.63552 0.36448 0.00000 1.00000
  Cr3 Cr 0.44775 0.55225 0.50000 1.00000
  Cr4 Cr 0.31356 0.68644 0.00000 1.00000
  Cr5 Cr 0.12881 0.87119 0.50000 1.00000
  Cl1 Cl 0.01702 0.98298 0.00000 1.00000
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