Navigation

HEAS Data Platform · Materials Science Database

Cd(GaH4)2

Alexandria ALEX

Alex-ID: agm005961867 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cd(GaH4)2
Alex-ID
agm005961867
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.00
ų
Cell a
6.8418
Å
Cell b
7.3945
Å
Cell c
7.3433
Å
α angle
71.53
°
β angle
62.23
°
γ angle
62.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(GaH4)2
Cd
2.00 · 9.1%
Ga
4.00 · 18.2%
H
16.00 · 72.7%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
0.0729
eV/atom
Corrected total energy
-64.1965
eV
Raw total energy
-64.1965
eV

Electronic Structure

Indirect band gap
3.5437
eV
Direct band gap
3.5745
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_993_spg15

Decomposition

GaH6 Ga CdH4

Computed at

2023-07-10 11:45:04.980867

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: agm005961867).

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 agm005961867
data_agm005961867
_cell_length_a     6.84183
_cell_length_b     7.39448
_cell_length_c     7.34328
_cell_angle_alpha  71.52987
_cell_angle_beta   62.23433
_cell_angle_gamma  62.44301
_cell_volume       288.99985
_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
  Cd1 Cd 0.08415 0.75000 0.25000 1.00000
  Cd2 Cd 0.91585 0.25000 0.75000 1.00000
  Ga1 Ga 0.80147 0.84691 0.96854 1.00000
  Ga2 Ga 0.38307 0.34691 0.46854 1.00000
  Ga3 Ga 0.61693 0.65309 0.53146 1.00000
  Ga4 Ga 0.19853 0.15309 0.03146 1.00000
  H1 H 0.37093 0.82755 0.61263 1.00000
  H2 H 0.12924 0.98332 0.24431 1.00000
  H3 H 0.59283 0.96589 0.15310 1.00000
  H4 H 0.18030 0.25432 0.50430 1.00000
  H5 H 0.40717 0.03411 0.84690 1.00000
  H6 H 0.93892 0.24568 0.99570 1.00000
  H7 H 0.81970 0.74568 0.49570 1.00000
  H8 H 0.28818 0.46589 0.65310 1.00000
  H9 H 0.06108 0.75432 0.00430 1.00000
  H10 H 0.81111 0.67245 0.88737 1.00000
  H11 H 0.64313 0.48332 0.74431 1.00000
  H12 H 0.35687 0.51668 0.25569 1.00000
  H13 H 0.18889 0.32755 0.11263 1.00000
  H14 H 0.71182 0.53411 0.34690 1.00000
  H15 H 0.62907 0.17245 0.38737 1.00000
  H16 H 0.87076 0.01668 0.75569 1.00000
Get direct link