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Cr2GaH8Se

Alexandria ALEX

Alex-ID: agm007486233 · Space group: R-3m (#166)

Basic Information

Formula
Cr2GaH8Se
Alex-ID
agm007486233
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.72
ų
Cell a
5.6781
Å
Cell b
5.6781
Å
Cell c
5.6781
Å
α angle
58.41
°
β angle
58.41
°
γ angle
58.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2GaH8Se
Cr
2.00 · 16.7%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.4352
eV/atom
Formation energy
0.3026
eV/atom
Corrected total energy
-48.0535
eV
Raw total energy
-48.0535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5777
Total magnetisation
2.9754
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

CrH H2 GaSe

Computed at

2024-02-08 22:35:16

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: agm007486233).

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 agm007486233
data_agm007486233
_cell_length_a     5.67807
_cell_length_b     5.67807
_cell_length_c     5.67807
_cell_angle_alpha  58.40610
_cell_angle_beta   58.40610
_cell_angle_gamma  58.40610
_cell_volume       124.72296
_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 0.65827 0.65827 0.65827 1.00000
  Cr2 Cr 0.34173 0.34173 0.34173 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77639 0.77639 0.77639 1.00000
  H2 H 0.35939 0.00000 0.64061 1.00000
  H3 H 0.22361 0.22361 0.22361 1.00000
  H4 H 0.00000 0.64061 0.35939 1.00000
  H5 H 0.00000 0.35939 0.64061 1.00000
  H6 H 0.64061 0.35939 0.00000 1.00000
  H7 H 0.35939 0.64061 0.00000 1.00000
  H8 H 0.64061 0.00000 0.35939 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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