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Cs3H4Pt

Alexandria ALEX

Alex-ID: agm007316638 · Space group: Pmmn (#59)

Basic Information

Formula
Cs3H4Pt
Alex-ID
agm007316638
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
391.48
ų
Cell a
6.3358
Å
Cell b
6.2521
Å
Cell c
9.8827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3H4Pt
Cs
6.00 · 37.5%
H
8.00 · 50.0%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.2977
eV/atom
Corrected total energy
-47.9951
eV
Raw total energy
-47.9951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.9888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_723_spg4

Decomposition

Cs2H4Pt Cs

Computed at

2024-03-05 10:48:26.490764

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: agm007316638).

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 agm007316638
data_agm007316638
_cell_length_a     6.33578
_cell_length_b     6.25211
_cell_length_c     9.88275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.47522
_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 0.50000 0.35756 0.50000 1.00000
  Cs2 Cs 0.00000 0.20168 0.73326 1.00000
  Cs3 Cs 0.50000 0.79832 0.76674 1.00000
  Cs4 Cs 0.00000 0.64244 0.00000 1.00000
  Cs5 Cs 0.50000 0.79832 0.23326 1.00000
  Cs6 Cs 0.00000 0.20168 0.26674 1.00000
  H1 H 0.26366 0.76448 0.50000 1.00000
  H2 H 0.73634 0.76448 0.50000 1.00000
  H3 H 0.00000 0.71643 0.67045 1.00000
  H4 H 0.50000 0.28357 0.82955 1.00000
  H5 H 0.23634 0.23552 0.00000 1.00000
  H6 H 0.76366 0.23552 0.00000 1.00000
  H7 H 0.50000 0.28357 0.17045 1.00000
  H8 H 0.00000 0.71643 0.32955 1.00000
  Pt1 Pt 0.00000 0.73369 0.50000 1.00000
  Pt2 Pt 0.50000 0.26631 0.00000 1.00000
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