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KTePdSe3

Alexandria ALEX

Alex-ID: agm005033461 · Space group: P2_1/m (#11)

Basic Information

Formula
KTePdSe3
Alex-ID
agm005033461
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
355.85
ų
Cell a
4.3618
Å
Cell b
8.3620
Å
Cell c
10.0432
Å
α angle
103.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTePdSe3
K
2.00 · 16.7%
Te
2.00 · 16.7%
Pd
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.3628
eV/atom
Corrected total energy
-44.1708
eV
Raw total energy
-44.1708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
3.2092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

TePdSe PdSe2 K2TeSe3

Computed at

2022-07-05 21:53:11.088952

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: agm005033461).

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 agm005033461
data_agm005033461
_cell_length_a     4.36178
_cell_length_b     8.36203
_cell_length_c     10.04317
_cell_angle_alpha  103.72149
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.85374
_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 0.25000 0.20130 0.26442 1.00000
  K2 K 0.75000 0.79870 0.73558 1.00000
  Te1 Te 0.25000 0.69122 0.11990 1.00000
  Te2 Te 0.75000 0.30878 0.88010 1.00000
  Pd1 Pd 0.25000 0.08833 0.55441 1.00000
  Pd2 Pd 0.75000 0.91166 0.44559 1.00000
  Se1 Se 0.75000 0.89076 0.08119 1.00000
  Se2 Se 0.25000 0.10924 0.91881 1.00000
  Se3 Se 0.25000 0.78339 0.42439 1.00000
  Se4 Se 0.75000 0.21661 0.57561 1.00000
  Se5 Se 0.75000 0.46442 0.15613 1.00000
  Se6 Se 0.25000 0.53558 0.84387 1.00000
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