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Cu3H8Rh2Se

Alexandria ALEX

Alex-ID: agm006818924 · Space group: P1 (#1)

Basic Information

Formula
Cu3H8Rh2Se
Alex-ID
agm006818924
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.67
ų
Cell a
4.3065
Å
Cell b
5.1464
Å
Cell c
7.1891
Å
α angle
89.43
°
β angle
109.71
°
γ angle
118.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H8Rh2Se
Cu
3.00 · 21.4%
H
8.00 · 57.1%
Rh
2.00 · 14.3%
Se
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
0.0124
eV/atom
Corrected total energy
-56.4179
eV
Raw total energy
-56.4179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_502_spg1

Decomposition

Cu(RhSe2)2 CuH4 H8Rh3 Cu

Computed at

2024-03-26 08:48:51.980835

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: agm006818924).

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 agm006818924
data_agm006818924
_cell_length_a     4.30653
_cell_length_b     5.14638
_cell_length_c     7.18914
_cell_angle_alpha  89.42723
_cell_angle_beta   109.70866
_cell_angle_gamma  118.46064
_cell_volume       129.66624
_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
  Cu1 Cu 0.27102 0.58391 0.94458 1.00000
  Cu2 Cu 0.82785 0.45396 0.12936 1.00000
  Cu3 Cu 0.66119 0.06550 0.79622 1.00000
  H1 H 0.88139 0.84568 0.60701 1.00000
  H2 H 0.98431 0.27907 0.01877 1.00000
  H3 H 0.17178 0.28682 0.47409 1.00000
  H4 H 0.29575 0.71213 0.57086 1.00000
  H5 H 0.76320 0.55014 0.33377 1.00000
  H6 H 0.22573 0.31995 0.77739 1.00000
  H7 H 0.56858 0.22927 0.58407 1.00000
  H8 H 0.72201 0.78420 0.90065 1.00000
  Rh1 Rh 0.08028 0.90668 0.43735 1.00000
  Rh2 Rh 0.54629 0.52553 0.68199 1.00000
  Se1 Se 0.49330 0.96449 0.22191 1.00000
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