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CrGaH4

Alexandria ALEX

Alex-ID: agm007358750 · Space group: C2/c (#15)

Basic Information

Formula
CrGaH4
Alex-ID
agm007358750
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
118.00
ų
Cell a
6.0770
Å
Cell b
6.0770
Å
Cell c
5.0081
Å
α angle
77.00
°
β angle
77.00
°
γ angle
130.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGaH4
Cr
2.00 · 16.7%
Ga
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-51.1333
eV
Raw total energy
-51.1333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
2.2989
Total magnetisation
2.0318
μB

Additional Information

Prototype ID

ABC4_1004_spg2

Decomposition

GaH9 CrGa4 CrH

Computed at

2024-02-09 06:46:33

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: agm007358750).

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 agm007358750
data_agm007358750
_cell_length_a     6.07697
_cell_length_b     6.07697
_cell_length_c     5.00810
_cell_angle_alpha  77.00216
_cell_angle_beta   77.00216
_cell_angle_gamma  130.73106
_cell_volume       117.99581
_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 0.03738 0.96262 0.25000 1.00000
  Cr2 Cr 0.96262 0.03738 0.75000 1.00000
  Ga1 Ga 0.55011 0.44989 0.75000 1.00000
  Ga2 Ga 0.44989 0.55011 0.25000 1.00000
  H1 H 0.62277 0.93959 0.90611 1.00000
  H2 H 0.79737 0.97451 0.50685 1.00000
  H3 H 0.06041 0.37723 0.59389 1.00000
  H4 H 0.02549 0.20263 0.99315 1.00000
  H5 H 0.97451 0.79737 0.00685 1.00000
  H6 H 0.93959 0.62277 0.40611 1.00000
  H7 H 0.20263 0.02549 0.49315 1.00000
  H8 H 0.37723 0.06041 0.09389 1.00000
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