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KCuTeHRhSe

Alexandria ALEX

Alex-ID: agm006358451 · Space group: P1 (#1)

Basic Information

Formula
KCuTeHRhSe
Alex-ID
agm006358451
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
153.09
ų
Cell a
4.4201
Å
Cell b
5.6345
Å
Cell c
6.4635
Å
α angle
105.17
°
β angle
99.49
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuTeHRhSe
K
1.00 · 16.7%
Cu
1.00 · 16.7%
Te
1.00 · 16.7%
H
1.00 · 16.7%
Rh
1.00 · 16.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-24.3717
eV
Raw total energy
-24.3717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5384
eV
DOS at Fermi level
1.8216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_542_spg1

Decomposition

K(RhSe2)4 K(Te2Rh)4 Te8Rh9 K(H3Rh)2 KHSe Cu

Computed at

2024-02-25 09:16:50

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: agm006358451).

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 agm006358451
data_agm006358451
_cell_length_a     4.42006
_cell_length_b     5.63449
_cell_length_c     6.46351
_cell_angle_alpha  105.16642
_cell_angle_beta   99.49133
_cell_angle_gamma  89.92843
_cell_volume       153.09035
_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 0.25403 0.75317 0.51840 1.00000
  Cu1 Cu 0.36941 0.30597 0.92101 1.00000
  Te1 Te 0.81283 0.31797 0.70669 1.00000
  H1 H 0.65863 0.47697 0.16046 1.00000
  Rh1 Rh 0.69264 0.26402 0.28749 1.00000
  Se1 Se 0.16779 0.13696 0.17811 1.00000
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