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CaGaH4

Alexandria ALEX

Alex-ID: agm005218643 · Space group: P2_1 (#4)

Basic Information

Formula
CaGaH4
Alex-ID
agm005218643
Elements
3
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
134.17
ų
Cell a
3.9538
Å
Cell b
6.2480
Å
Cell c
5.5073
Å
α angle
80.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGaH4
Ca
2.00 · 16.7%
Ga
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-0.1992
eV/atom
Corrected total energy
-38.3704
eV
Raw total energy
-38.3704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2244_spg4

Decomposition

Ca(GaH)2 CaH10 CaH2

Computed at

2023-04-21 15:07:45.720937

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: agm005218643).

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 agm005218643
data_agm005218643
_cell_length_a     3.95377
_cell_length_b     6.24802
_cell_length_c     5.50735
_cell_angle_alpha  80.45760
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.16690
_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 0.55070 0.34854 0.77666 1.00000
  Ca2 Ca 0.05070 0.65146 0.22334 1.00000
  Ga1 Ga 0.81325 0.17958 0.31714 1.00000
  Ga2 Ga 0.31325 0.82042 0.68286 1.00000
  H1 H 0.55680 0.07497 0.13170 1.00000
  H2 H 0.05680 0.92503 0.86830 1.00000
  H3 H 0.01481 0.34376 0.06036 1.00000
  H4 H 0.51481 0.65624 0.93964 1.00000
  H5 H 0.07514 0.95493 0.40321 1.00000
  H6 H 0.57514 0.04507 0.59679 1.00000
  H7 H 0.57398 0.45683 0.35379 1.00000
  H8 H 0.07398 0.54317 0.64621 1.00000
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