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CdGa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007603891 · Space group: P-1 (#2)

Basic Information

Formula
CdGa(H4Pt)2
Alex-ID
agm007603891
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.43
ų
Cell a
4.6704
Å
Cell b
6.5795
Å
Cell c
5.4051
Å
α angle
53.11
°
β angle
59.40
°
γ angle
66.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGa(H4Pt)2
Cd
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2038
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-41.7675
eV
Raw total energy
-41.7675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CdH6Pt H2 GaPt

Computed at

2024-02-10 17:32:01

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: agm007603891).

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 agm007603891
data_agm007603891
_cell_length_a     4.67040
_cell_length_b     6.57945
_cell_length_c     5.40513
_cell_angle_alpha  53.10819
_cell_angle_beta   59.40180
_cell_angle_gamma  66.91637
_cell_volume       113.43293
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  H1 H 0.26836 0.24172 0.00588 1.00000
  H2 H 0.94818 0.28854 0.46817 1.00000
  H3 H 0.73164 0.75828 0.99412 1.00000
  H4 H 0.25311 0.59653 0.05238 1.00000
  H5 H 0.74689 0.40347 0.94762 1.00000
  H6 H 0.38806 0.91939 0.46071 1.00000
  H7 H 0.61194 0.08061 0.53929 1.00000
  H8 H 0.05182 0.71146 0.53183 1.00000
  Pt1 Pt 0.37471 0.24984 0.25652 1.00000
  Pt2 Pt 0.62529 0.75016 0.74348 1.00000
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