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CsH4Pt

Alexandria ALEX

Alex-ID: agm007358713 · Space group: Cmcm (#63)

Basic Information

Formula
CsH4Pt
Alex-ID
agm007358713
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
196.47
ų
Cell a
6.7273
Å
Cell b
6.7273
Å
Cell c
5.3516
Å
α angle
90.05
°
β angle
90.05
°
γ angle
125.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH4Pt
Cs
2.00 · 16.7%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.3116
eV/atom
Corrected total energy
-43.5464
eV
Raw total energy
-43.5464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1108_spg12

Decomposition

H3Pt Pt Cs2H6Pt

Computed at

2024-02-08 02:13:08

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: agm007358713).

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 agm007358713
data_agm007358713
_cell_length_a     6.72727
_cell_length_b     6.72727
_cell_length_c     5.35159
_cell_angle_alpha  90.04820
_cell_angle_beta   90.04820
_cell_angle_gamma  125.78471
_cell_volume       196.47088
_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 0.34610 0.65390 0.75000 1.00000
  Cs2 Cs 0.65390 0.34610 0.25000 1.00000
  H1 H 0.31879 0.22120 0.75069 1.00000
  H2 H 0.09714 0.90311 0.46927 1.00000
  H3 H 0.77880 0.68121 0.74931 1.00000
  H4 H 0.09689 0.90286 0.03073 1.00000
  H5 H 0.90311 0.09714 0.96927 1.00000
  H6 H 0.22120 0.31879 0.25069 1.00000
  H7 H 0.90286 0.09689 0.53073 1.00000
  H8 H 0.68121 0.77880 0.24931 1.00000
  Pt1 Pt 0.96340 0.03660 0.25000 1.00000
  Pt2 Pt 0.03660 0.96340 0.75000 1.00000
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