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RbHPtRhSeS

Alexandria ALEX

Alex-ID: agm006366751 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbHPtRhSeS
Alex-ID
agm006366751
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.92
ų
Cell a
4.2065
Å
Cell b
6.3283
Å
Cell c
5.7623
Å
α angle
99.15
°
β angle
90.36
°
γ angle
97.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHPtRhSeS
Rb
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
0.1696
eV/atom
Formation energy
-0.5046
eV/atom
Corrected total energy
-28.2927
eV
Raw total energy
-27.6293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_4_spg1

Decomposition

Pt3Rh2 Rb2PtSe2 Rh17S15 RbPt2Se3 Rb2Pt3S4 Rb2H6Pt

Computed at

2024-02-25 13:49:19

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: agm006366751).

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 agm006366751
data_agm006366751
_cell_length_a     4.20646
_cell_length_b     6.32825
_cell_length_c     5.76231
_cell_angle_alpha  99.15104
_cell_angle_beta   90.35771
_cell_angle_gamma  97.96049
_cell_volume       149.91555
_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
  Rb1 Rb 0.72809 0.45364 0.23157 1.00000
  H1 H 0.35524 0.89933 0.55037 1.00000
  Pt1 Pt 0.30216 0.68933 0.72373 1.00000
  Rh1 Rh 0.64493 0.08273 0.70689 1.00000
  Se1 Se 0.18735 0.29560 0.69546 1.00000
  S1 S 0.82691 0.80721 0.83693 1.00000
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