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Cr2GaSb

Alexandria ALEX

Alex-ID: agm002819600 · Space group: I-42d (#122)

Basic Information

Formula
Cr2GaSb
Alex-ID
agm002819600
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
136.73
ų
Cell a
3.9072
Å
Cell b
3.9072
Å
Cell c
9.3730
Å
α angle
77.97
°
β angle
77.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2GaSb
Sb
2.00 · 25.0%
Ga
2.00 · 25.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6545
eV/atom
Formation energy
0.5734
eV/atom
Corrected total energy
-48.2096
eV
Raw total energy
-48.2096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1314
eV
DOS at Fermi level
6.6648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

GaSb Cr

Computed at

2017-01-16 00:13:30

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: agm002819600).

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 agm002819600
data_agm002819600
_cell_length_a     3.90722
_cell_length_b     3.90722
_cell_length_c     9.37297
_cell_angle_alpha  77.96962
_cell_angle_beta   77.96962
_cell_angle_gamma  90.00000
_cell_volume       136.73380
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  Cr1 Cr 0.53941 0.12500 0.25000 1.00000
  Cr2 Cr 0.21059 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.46059 0.75000 1.00000
  Cr4 Cr 0.87500 0.78941 0.75000 1.00000
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