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RbCuHRhSe2

Alexandria ALEX

Alex-ID: agm006366270 · Space group: P1 (#1)

Basic Information

Formula
RbCuHRhSe2
Alex-ID
agm006366270
Elements
5
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.77
ų
Cell a
4.2814
Å
Cell b
6.2259
Å
Cell c
5.8713
Å
α angle
104.10
°
β angle
89.90
°
γ angle
99.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCuHRhSe2
Rb
1.00 · 16.7%
Cu
1.00 · 16.7%
H
1.00 · 16.7%
Rh
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-0.3396
eV/atom
Corrected total energy
-24.7372
eV
Raw total energy
-24.7372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2550
eV
DOS at Fermi level
2.0593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_356_spg1

Decomposition

Rb(RhSe2)4 H8Rh3 RbHSe RbH(RhSe)2 Cu

Computed at

2024-02-25 09:00:22

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: agm006366270).

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 agm006366270
data_agm006366270
_cell_length_a     4.28136
_cell_length_b     6.22586
_cell_length_c     5.87127
_cell_angle_alpha  104.09918
_cell_angle_beta   89.90448
_cell_angle_gamma  99.08124
_cell_volume       149.77214
_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 0.73814 0.44871 0.23781 1.00000
  Cu1 Cu 0.63034 0.09235 0.69001 1.00000
  H1 H 0.34552 0.85442 0.53696 1.00000
  Rh1 Rh 0.30911 0.70317 0.72847 1.00000
  Se1 Se 0.18441 0.29784 0.68345 1.00000
  Se2 Se 0.83716 0.83136 0.86825 1.00000
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