Navigation

HEAS Data Platform · Materials Science Database

KTeHPdRhSe

Alexandria ALEX

Alex-ID: agm006359403 · Space group: P1 (#1)

Basic Information

Formula
KTeHPdRhSe
Alex-ID
agm006359403
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.93
ų
Cell a
4.3396
Å
Cell b
5.6524
Å
Cell c
6.6125
Å
α angle
110.37
°
β angle
99.14
°
γ angle
89.58
°

Composition

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

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.4012
eV/atom
Corrected total energy
-25.9260
eV
Raw total energy
-25.9260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_3_spg1

Decomposition

Te2Pd2Rh K2Pd3Se4 Te4PdRh2 Te8Rh9 K2PdSe2 K(H3Rh)2

Computed at

2024-02-25 09:14:53

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: agm006359403).

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 agm006359403
data_agm006359403
_cell_length_a     4.33958
_cell_length_b     5.65241
_cell_length_c     6.61247
_cell_angle_alpha  110.36550
_cell_angle_beta   99.13504
_cell_angle_gamma  89.57633
_cell_volume       149.92979
_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 0.25124 0.77086 0.50557 1.00000
  Te1 Te 0.80959 0.36420 0.71352 1.00000
  H1 H 0.67515 0.44714 0.16530 1.00000
  Pd1 Pd 0.36272 0.32037 0.93406 1.00000
  Rh1 Rh 0.69470 0.24389 0.29820 1.00000
  Se1 Se 0.16193 0.10860 0.15551 1.00000
Get direct link