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KCuHRhSe2

Alexandria ALEX

Alex-ID: agm006354789 · Space group: P1 (#1)

Basic Information

Formula
KCuHRhSe2
Alex-ID
agm006354789
Elements
5
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.95
ų
Cell a
4.2346
Å
Cell b
6.2589
Å
Cell c
5.5143
Å
α angle
104.19
°
β angle
89.33
°
γ angle
98.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuHRhSe2
K
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
0.1646
eV/atom
Formation energy
-0.3364
eV/atom
Corrected total energy
-24.8527
eV
Raw total energy
-24.8527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2403
eV
DOS at Fermi level
2.2748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_356_spg1

Decomposition

K(RhSe2)4 K(H3Rh)2 KRhSe2 KHSe Cu

Computed at

2024-02-25 09:13:29

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: agm006354789).

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 agm006354789
data_agm006354789
_cell_length_a     4.23459
_cell_length_b     6.25892
_cell_length_c     5.51428
_cell_angle_alpha  104.18808
_cell_angle_beta   89.32560
_cell_angle_gamma  98.86467
_cell_volume       139.94814
_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
  K1 K 0.74305 0.45335 0.23761 1.00000
  Cu1 Cu 0.62827 0.08931 0.68690 1.00000
  H1 H 0.34721 0.85184 0.52674 1.00000
  Rh1 Rh 0.30796 0.70012 0.72949 1.00000
  Se1 Se 0.18283 0.29741 0.67956 1.00000
  Se2 Se 0.83535 0.83581 0.88465 1.00000
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