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Ca4Ga2H

Alexandria ALEX

Alex-ID: agm007012652 · Space group: Immm (#71)

Basic Information

Formula
Ca4Ga2H
Alex-ID
agm007012652
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.16
ų
Cell a
7.9419
Å
Cell b
7.9419
Å
Cell c
6.8180
Å
α angle
64.79
°
β angle
64.79
°
γ angle
27.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ga2H
Ca
4.00 · 57.1%
Ga
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.3255
eV/atom
Corrected total energy
-19.5851
eV
Raw total energy
-19.5851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1171_spg107

Decomposition

Ca8Ga7 Ca28Ga11 CaH2

Computed at

2024-03-06 01:22:28.954548

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: agm007012652).

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 agm007012652
data_agm007012652
_cell_length_a     7.94192
_cell_length_b     7.94192
_cell_length_c     6.81796
_cell_angle_alpha  64.79346
_cell_angle_beta   64.79346
_cell_angle_gamma  27.78749
_cell_volume       180.15661
_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 0.50065 0.50065 0.24321 1.00000
  Ca2 Ca 0.49935 0.49935 0.75679 1.00000
  Ca3 Ca 0.20975 0.20975 0.78959 1.00000
  Ca4 Ca 0.79025 0.79025 0.21041 1.00000
  Ga1 Ga 0.12051 0.12051 0.38168 1.00000
  Ga2 Ga 0.87949 0.87949 0.61832 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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