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Ca2Ga2H5

Alexandria ALEX

Alex-ID: agm007295342 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Ga2H5
Alex-ID
agm007295342
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.54
ų
Cell a
4.3068
Å
Cell b
5.0487
Å
Cell c
5.9305
Å
α angle
107.22
°
β angle
90.97
°
γ angle
95.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga2H5
Ca
2.00 · 22.2%
Ga
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
-0.2566
eV/atom
Corrected total energy
-28.5709
eV
Raw total energy
-28.5709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_509_spg10

Decomposition

Ca(GaH)2 CaH10 CaH2

Computed at

2024-03-15 18:45:48.245390

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: agm007295342).

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 agm007295342
data_agm007295342
_cell_length_a     4.30675
_cell_length_b     5.04874
_cell_length_c     5.93050
_cell_angle_alpha  107.22468
_cell_angle_beta   90.96686
_cell_angle_gamma  95.17052
_cell_volume       122.53740
_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
  Ca1 Ca 0.69871 0.23276 0.28441 1.00000
  Ca2 Ca 0.30129 0.76724 0.71559 1.00000
  Ga1 Ga 0.91802 0.28555 0.81309 1.00000
  Ga2 Ga 0.08198 0.71445 0.18691 1.00000
  H1 H 0.44991 0.79591 0.11843 1.00000
  H2 H 0.55009 0.20409 0.88157 1.00000
  H3 H 0.76618 0.53185 0.65087 1.00000
  H4 H 0.23382 0.46815 0.34913 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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