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Ca2Ga2H5

Alexandria ALEX

Alex-ID: agm007338744 · Space group: P1 (#1)

Basic Information

Formula
Ca2Ga2H5
Alex-ID
agm007338744
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.38
ų
Cell a
4.6417
Å
Cell b
3.9426
Å
Cell c
7.8874
Å
α angle
89.81
°
β angle
89.05
°
γ angle
67.54
°

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
0.1522
eV/atom
Formation energy
-0.3001
eV/atom
Corrected total energy
-28.9621
eV
Raw total energy
-28.9621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1685_spg2

Decomposition

Ca(GaH)2 CaH10 CaH2

Computed at

2024-03-26 04:27:55.582707

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: agm007338744).

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 agm007338744
data_agm007338744
_cell_length_a     4.64174
_cell_length_b     3.94256
_cell_length_c     7.88739
_cell_angle_alpha  89.80954
_cell_angle_beta   89.05013
_cell_angle_gamma  67.54383
_cell_volume       133.37775
_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 0.91348 0.07028 0.01638 1.00000
  Ca2 Ca 0.88566 0.08153 0.50963 1.00000
  Ga1 Ga 0.46178 0.70914 0.27160 1.00000
  Ga2 Ga 0.27901 0.40793 0.73852 1.00000
  H1 H 0.62419 0.22699 0.26061 1.00000
  H2 H 0.22315 0.42540 0.95553 1.00000
  H3 H 0.78090 0.63523 0.39622 1.00000
  H4 H 0.66229 0.68989 0.08302 1.00000
  H5 H 0.67177 0.24747 0.76793 1.00000
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