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RbCuHIrSeS

Alexandria ALEX

Alex-ID: agm006367361 · Space group: Pm (#6)

Basic Information

Formula
RbCuHIrSeS
Alex-ID
agm006367361
Elements
6
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
131.47
ų
Cell a
3.8566
Å
Cell b
5.3329
Å
Cell c
6.9207
Å
α angle
112.53
°
β angle
89.96
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
-0.4122
eV/atom
Corrected total energy
-27.3198
eV
Raw total energy
-26.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2611
eV
DOS at Fermi level
3.5231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_7_spg6

Decomposition

H3IrS3 RbHS Rb(IrSe2)4 Ir Cu

Computed at

2024-02-25 12:13:50

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: agm006367361).

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 agm006367361
data_agm006367361
_cell_length_a     3.85656
_cell_length_b     5.33286
_cell_length_c     6.92071
_cell_angle_alpha  112.53342
_cell_angle_beta   89.95774
_cell_angle_gamma  89.99502
_cell_volume       131.46826
_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 0.46661 0.52286 0.79460 1.00000
  Cu1 Cu 0.46648 0.26140 0.20040 1.00000
  H1 H 0.96647 0.13268 0.56050 1.00000
  Ir1 Ir 0.96662 0.99251 0.31102 1.00000
  Se1 Se 0.46661 0.75252 0.36646 1.00000
  S1 S 0.96693 0.11018 0.02207 1.00000
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