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Cr5Ga

Alexandria ALEX

Alex-ID: agm005546207 · Space group: Cmmm (#65)

Basic Information

Formula
Cr5Ga
Alex-ID
agm005546207
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
72.12
ų
Cell a
4.0634
Å
Cell b
4.1223
Å
Cell c
4.7668
Å
α angle
90.00
°
β angle
64.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Ga
Cr
5.00 · 83.3%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-51.0060
eV
Raw total energy
-51.0060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4364
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

Cr3Ga Cr

Computed at

2023-05-29 20:34:37.629198

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: agm005546207).

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 agm005546207
data_agm005546207
_cell_length_a     4.06337
_cell_length_b     4.12227
_cell_length_c     4.76684
_cell_angle_alpha  90.00011
_cell_angle_beta   64.58024
_cell_angle_gamma  90.00024
_cell_volume       72.11592
_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 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.82590 1.00000 0.84721 1.00000
  Cr3 Cr 0.17410 0.00000 0.15279 1.00000
  Cr4 Cr 0.32129 0.50000 0.85567 1.00000
  Cr5 Cr 0.67871 0.50000 0.14433 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
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