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Ca2GaH7

Alexandria ALEX

Alex-ID: agm006201102 · Space group: R-3m (#166)

Basic Information

Formula
Ca2GaH7
Alex-ID
agm006201102
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.26
ų
Cell a
4.9559
Å
Cell b
4.9556
Å
Cell c
6.8869
Å
α angle
111.05
°
β angle
68.93
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2GaH7
H
7.00 · 70.0%
Ca
2.00 · 20.0%
Ga
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.2951
eV/atom
Corrected total energy
-32.6629
eV
Raw total energy
-32.6629
eV

Electronic Structure

Indirect band gap
2.1878
eV
Direct band gap
2.8639
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Ca(GaH)2 CaH10 CaH2

Computed at

2023-10-28 05:19:12

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: agm006201102).

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 agm006201102
data_agm006201102
_cell_length_a     4.95586
_cell_length_b     4.95557
_cell_length_c     6.88691
_cell_angle_alpha  111.04947
_cell_angle_beta   68.92882
_cell_angle_gamma  120.00652
_cell_volume       133.26332
_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
  H1 H 0.09470 0.75038 0.14890 1.00000
  H2 H 0.85185 0.96119 0.84475 1.00000
  H3 H 0.36804 0.47744 0.84483 1.00000
  H4 H 0.09477 0.23405 0.14862 1.00000
  H5 H 0.47318 0.85543 0.49679 1.00000
  H6 H 0.57843 0.23408 0.14882 1.00000
  H7 H 0.85174 0.47754 0.84502 1.00000
  Ca1 Ca 0.36290 0.96631 0.82796 1.00000
  Ca2 Ca 0.58363 0.74515 0.16562 1.00000
  Ga1 Ga 0.97316 0.35582 0.99686 1.00000
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