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K2Ta2PdSe6

Alexandria ALEX

Alex-ID: agm004584753 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Ta2PdSe6
Alex-ID
agm004584753
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.30
ų
Cell a
6.4028
Å
Cell b
6.4028
Å
Cell c
8.0558
Å
α angle
96.87
°
β angle
96.87
°
γ angle
116.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ta2PdSe6
K
2.00 · 18.2%
Ta
2.00 · 18.2%
Pd
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-0.7705
eV/atom
Corrected total energy
-60.5219
eV
Raw total energy
-60.5219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2017
eV
DOS at Fermi level
3.1665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_657_spg12

Decomposition

Ta2Pd3Se8 TaPd5 K3TaSe4 TaSe2

Computed at

2022-06-23 22:41:35.881629

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: agm004584753).

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 agm004584753
data_agm004584753
_cell_length_a     6.40277
_cell_length_b     6.40277
_cell_length_c     8.05582
_cell_angle_alpha  96.86930
_cell_angle_beta   96.86930
_cell_angle_gamma  116.68805
_cell_volume       287.30390
_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 0.81657 0.18343 0.00000 1.00000
  K2 K 0.18343 0.81657 0.00000 1.00000
  Ta1 Ta 0.36573 0.63427 0.50000 1.00000
  Ta2 Ta 0.63427 0.36573 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.66236 0.66236 0.75102 1.00000
  Se2 Se 0.03363 0.37772 0.66954 1.00000
  Se3 Se 0.33764 0.33764 0.24898 1.00000
  Se4 Se 0.37772 0.03363 0.66954 1.00000
  Se5 Se 0.96637 0.62228 0.33046 1.00000
  Se6 Se 0.62228 0.96637 0.33046 1.00000
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