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CsCdGaHPt

Alexandria ALEX

Alex-ID: agm002077832 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsCdGaHPt
Alex-ID
agm002077832
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
278.37
ų
Cell a
7.4179
Å
Cell b
4.3731
Å
Cell c
9.2431
Å
α angle
90.00
°
β angle
111.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCdGaHPt
Cs
2.00 · 20.0%
H
2.00 · 20.0%
Ga
2.00 · 20.0%
Pt
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
-0.2217
eV/atom
Corrected total energy
-30.4910
eV
Raw total energy
-30.4910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1517
eV
DOS at Fermi level
3.5659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_870_spg8

Decomposition

Cs3Cd2 Cs2H4Pt Ga2Pt Cs3Cd8 CsCd3Pt

Computed at

2021-11-21 00:24:14

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: agm002077832).

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 agm002077832
data_agm002077832
_cell_length_a     7.41791
_cell_length_b     4.37307
_cell_length_c     9.24305
_cell_angle_alpha  90.00000
_cell_angle_beta   111.81133
_cell_angle_gamma  90.00000
_cell_volume       278.37125
_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
  Cs1 Cs 0.87183 0.00000 0.06712 1.00000
  Cs2 Cs 0.87183 0.50000 0.56712 1.00000
  H1 H 0.29576 0.00000 0.12737 1.00000
  H2 H 0.29576 0.50000 0.62737 1.00000
  Ga1 Ga 0.30407 0.00000 0.89265 1.00000
  Ga2 Ga 0.30407 0.50000 0.39265 1.00000
  Pt1 Pt 0.40195 0.00000 0.32095 1.00000
  Pt2 Pt 0.40195 0.50000 0.82095 1.00000
  Cd1 Cd 0.46779 0.00000 0.63991 1.00000
  Cd2 Cd 0.46779 0.50000 0.13991 1.00000
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