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CrGaH6

Alexandria ALEX

Alex-ID: agm079338345 · Space group: Cm (#8)

Basic Information

Formula
CrGaH6
Alex-ID
agm079338345
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
61.20
ų
Cell a
4.7516
Å
Cell b
4.8496
Å
Cell c
4.9584
Å
α angle
122.05
°
β angle
120.11
°
γ angle
103.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGaH6
Cr
1.00 · 12.5%
Ga
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
0.0709
eV/atom
Corrected total energy
-31.5241
eV
Raw total energy
-31.5241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
1.1185
Total magnetisation
1.0154
μB

Additional Information

Prototype ID

ABC6_2229_spg44

Decomposition

GaH9 CrGa4 CrH

Computed at

2025-06-26 20:47:43

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: agm079338345).

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 agm079338345
data_agm079338345
_cell_length_a     4.75157
_cell_length_b     4.84960
_cell_length_c     4.95836
_cell_angle_alpha  122.05292
_cell_angle_beta   120.10777
_cell_angle_gamma  103.55994
_cell_volume       61.20101
_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 0.62281 0.62716 0.18682 1.00000
  Ga1 Ga 0.86739 0.38237 0.57714 1.00000
  H1 H 0.46678 0.78305 0.43334 1.00000
  H2 H 0.83700 0.41295 0.21501 1.00000
  H3 H 0.19225 0.05764 0.73699 1.00000
  H4 H 0.57384 0.67558 0.51847 1.00000
  H5 H 0.46568 0.78397 0.96192 1.00000
  H6 H 0.72425 0.52727 0.87032 1.00000
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