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CrGa2

Alexandria ALEX

Alex-ID: agm002145352 · Space group: I4_1/amd (#141)

Basic Information

Formula
CrGa2
Alex-ID
agm002145352
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
175.50
ų
Cell a
3.8612
Å
Cell b
3.8612
Å
Cell c
12.0830
Å
α angle
99.18
°
β angle
99.18
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGa2
Cr
4.00 · 33.3%
Ga
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1788
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-62.2163
eV
Raw total energy
-62.2163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
6.7624
Total magnetisation
8.9762
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Cr3Ga CrGa4

Computed at

2018-06-11 21:04:07

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: agm002145352).

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 agm002145352
data_agm002145352
_cell_length_a     3.86121
_cell_length_b     3.86121
_cell_length_c     12.08302
_cell_angle_alpha  99.18020
_cell_angle_beta   99.18020
_cell_angle_gamma  89.96717
_cell_volume       175.50301
_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 0.20145 0.45183 0.90304 1.00000
  Cr2 Cr 0.04817 0.29855 0.59696 1.00000
  Cr3 Cr 0.95183 0.70145 0.40304 1.00000
  Cr4 Cr 0.79855 0.54817 0.09696 1.00000
  Ga1 Ga 0.46349 0.21363 0.42717 1.00000
  Ga2 Ga 0.53651 0.78637 0.57283 1.00000
  Ga3 Ga 0.28637 0.03651 0.07283 1.00000
  Ga4 Ga 0.71363 0.96349 0.92717 1.00000
  Ga5 Ga 0.12493 0.87511 0.74997 1.00000
  Ga6 Ga 0.37511 0.62493 0.24997 1.00000
  Ga7 Ga 0.87507 0.12489 0.25003 1.00000
  Ga8 Ga 0.62489 0.37507 0.75003 1.00000
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