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RbHPdPtSeS

Alexandria ALEX

Alex-ID: agm006367125 · Space group: P1 (#1)

Basic Information

Formula
RbHPdPtSeS
Alex-ID
agm006367125
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.06
ų
Cell a
4.3179
Å
Cell b
6.3858
Å
Cell c
5.6944
Å
α angle
96.96
°
β angle
90.36
°
γ angle
98.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHPdPtSeS
Rb
1.00 · 16.7%
H
1.00 · 16.7%
Pd
1.00 · 16.7%
Pt
1.00 · 16.7%
Se
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.5957
eV/atom
Corrected total energy
-26.6802
eV
Raw total energy
-26.0167
eV

Electronic Structure

Indirect band gap
0.3396
eV
Direct band gap
0.5622
eV
DOS at Fermi level
-0.0203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_542_spg1

Decomposition

Rb2Pd3Se4 Rb2H6Pt Rb2Pt3S4 HPd RbPt2Se3 RbPt2S3

Computed at

2024-02-25 13:25:26

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: agm006367125).

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 agm006367125
data_agm006367125
_cell_length_a     4.31792
_cell_length_b     6.38580
_cell_length_c     5.69442
_cell_angle_alpha  96.95667
_cell_angle_beta   90.35965
_cell_angle_gamma  98.60570
_cell_volume       154.05599
_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 0.73406 0.44547 0.23729 1.00000
  H1 H 0.33610 0.91207 0.56152 1.00000
  Pd1 Pd 0.65006 0.08536 0.70600 1.00000
  Pt1 Pt 0.30382 0.69583 0.71287 1.00000
  Se1 Se 0.19677 0.30501 0.72038 1.00000
  S1 S 0.82386 0.78410 0.80688 1.00000
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