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KTeHRhAuSe

Alexandria ALEX

Alex-ID: agm006359092 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KTeHRhAuSe
Alex-ID
agm006359092
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.77
ų
Cell a
4.2858
Å
Cell b
4.3336
Å
Cell c
8.1961
Å
α angle
94.49
°
β angle
105.47
°
γ angle
112.48
°

Composition

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

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
-0.3450
eV/atom
Corrected total energy
-23.6732
eV
Raw total energy
-23.6732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1883
eV
DOS at Fermi level
2.3566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_0_spg8

Decomposition

K(RhSe2)4 Te2Rh Te8Rh9 K(H3Rh)2 KAuSe Au

Computed at

2024-02-25 09:30:06

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: agm006359092).

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 agm006359092
data_agm006359092
_cell_length_a     4.28583
_cell_length_b     4.33365
_cell_length_c     8.19613
_cell_angle_alpha  94.48581
_cell_angle_beta   105.46788
_cell_angle_gamma  112.47785
_cell_volume       132.76518
_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 0.67898 0.47585 0.24618 1.00000
  Te1 Te 0.23326 0.27089 0.57511 1.00000
  H1 H 0.50295 0.87435 0.44732 1.00000
  Rh1 Rh 0.63954 0.94779 0.65445 1.00000
  Au1 Au 0.12511 0.65336 0.83733 1.00000
  Se1 Se 0.86483 0.00560 0.98456 1.00000
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