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RbHIrPdSeS

Alexandria ALEX

Alex-ID: agm006367111 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbHIrPdSeS
Alex-ID
agm006367111
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.09
ų
Cell a
4.0419
Å
Cell b
6.5016
Å
Cell c
5.8572
Å
α angle
80.11
°
β angle
89.60
°
γ angle
81.89
°

Composition

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

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-0.5042
eV/atom
Corrected total energy
-28.9043
eV
Raw total energy
-28.2409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_542_spg1

Decomposition

H3IrS3 Rb2Pd3S4 RbHS HPd Rb2Pd3Se4 Ir

Computed at

2024-02-25 13:17:59

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: agm006367111).

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 agm006367111
data_agm006367111
_cell_length_a     4.04192
_cell_length_b     6.50163
_cell_length_c     5.85716
_cell_angle_alpha  80.10681
_cell_angle_beta   89.59561
_cell_angle_gamma  81.89408
_cell_volume       150.09393
_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 0.26272 0.45013 0.77746 1.00000
  H1 H 0.67009 0.86826 0.45328 1.00000
  Ir1 Ir 0.69505 0.69491 0.27349 1.00000
  Pd1 Pd 0.35468 0.08536 0.29119 1.00000
  Se1 Se 0.80398 0.31419 0.31493 1.00000
  S1 S 0.16882 0.81500 0.14470 1.00000
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