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CsHPtRhSeS

Alexandria ALEX

Alex-ID: agm006400367 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
CsHPtRhSeS
Alex-ID
agm006400367
Elements
6
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
142.04
ų
Cell a
3.5879
Å
Cell b
6.2619
Å
Cell c
7.1247
Å
α angle
62.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHPtRhSeS
Cs
1.00 · 16.7%
H
1.00 · 16.7%
Pt
1.00 · 16.7%
Rh
1.00 · 16.7%
Se
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2180
eV/atom
Formation energy
-0.4696
eV/atom
Corrected total energy
-27.9712
eV
Raw total energy
-27.3078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_541_spg1

Decomposition

CsHS Rh17S15 Cs2Pt3S4 Cs2Pt3Se4 Cs2H6Pt Rh

Computed at

2024-03-02 13:42:53.686475

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: agm006400367).

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 agm006400367
data_agm006400367
_cell_length_a     3.58785
_cell_length_b     6.26189
_cell_length_c     7.12475
_cell_angle_alpha  62.54522
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.04212
_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 0.00000 0.87239 0.22891 1.00000
  H1 H 0.00000 0.35700 0.65320 1.00000
  Pt1 Pt 0.00000 0.74947 0.78821 1.00000
  Rh1 Rh 0.50000 0.34910 0.68416 1.00000
  Se1 Se 0.50000 0.45562 0.96990 1.00000
  S1 S 0.50000 0.01599 0.64829 1.00000
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