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CsCuHRhSeS

Alexandria ALEX

Alex-ID: agm006402607 · Space group: Pm (#6)

Basic Information

Formula
CsCuHRhSeS
Alex-ID
agm006402607
Elements
6
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
125.24
ų
Cell a
3.7589
Å
Cell b
4.4871
Å
Cell c
7.4995
Å
α angle
81.93
°
β angle
89.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuHRhSeS
Cs
1.00 · 16.7%
Cu
1.00 · 16.7%
H
1.00 · 16.7%
Rh
1.00 · 16.7%
Se
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.5901
eV/atom
Corrected total energy
-26.7664
eV
Raw total energy
-26.1029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4943
eV
DOS at Fermi level
0.4995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_617_spg1

Decomposition

CsH(RhSe)2 Rh2Se3 Rh17S15 CsHS Cu

Computed at

2024-03-04 06:54:24.609397

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: agm006402607).

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 agm006402607
data_agm006402607
_cell_length_a     3.75888
_cell_length_b     4.48711
_cell_length_c     7.49955
_cell_angle_alpha  81.92539
_cell_angle_beta   89.97412
_cell_angle_gamma  89.99364
_cell_volume       125.23724
_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
  Cs1 Cs 0.49986 0.94103 0.22252 1.00000
  Cu1 Cu 0.00047 0.93989 0.75103 1.00000
  H1 H 0.49981 0.04920 0.78424 1.00000
  Rh1 Rh 0.49999 0.41541 0.74881 1.00000
  Se1 Se 0.00015 0.36896 0.52848 1.00000
  S1 S 0.99972 0.51329 0.93759 1.00000
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