K2Th(PSe3)3

Alexandria ALEX

Alex-ID: agm005289455 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2Th(PSe3)3

Alex-ID

agm005289455

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,785.74

Å³

Cell a

10.3439

Cell b

10.7144

Cell c

16.8780

α angle

89.92

β angle

107.27

γ angle

91.31

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Th(PSe3)3

8.00 · 13.3%

4.00 · 6.7%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0018

eV/atom

Formation energy

-0.7494

eV/atom

Corrected total energy

-274.0524

Raw total energy

-274.0524

Electronic Structure

Indirect band gap

1.4992

Direct band gap

1.5764

DOS at Fermi level

-0.0003

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D9_59_spg1

Decomposition

K2Th(PSe3)3

Computed at

2023-04-19 22:41:49.427002

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: agm005289455).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005289455
data_agm005289455
_cell_length_a     10.34391
_cell_length_b     10.71445
_cell_length_c     16.87805
_cell_angle_alpha  89.91502
_cell_angle_beta   107.27134
_cell_angle_gamma  91.31395
_cell_volume       1785.73862
_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 0.79247 0.83299 0.14773 1.00000
  K2 K 0.20753 0.16701 0.85227 1.00000
  K3 K 0.94970 0.73678 0.45229 1.00000
  K4 K 0.05030 0.26322 0.54771 1.00000
  K5 K 0.52639 0.25899 0.53497 1.00000
  K6 K 0.47361 0.74101 0.46503 1.00000
  K7 K 0.73758 0.30429 0.86058 1.00000
  K8 K 0.26242 0.69571 0.13942 1.00000
  Th1 Th 0.72494 0.28224 0.16880 1.00000
  Th2 Th 0.27506 0.71776 0.83120 1.00000
  Th3 Th 0.30380 0.22341 0.22047 1.00000
  Th4 Th 0.69620 0.77659 0.77953 1.00000
  P1 P 0.03344 0.50021 0.28132 1.00000
  P2 P 0.96656 0.49979 0.71868 1.00000
  P3 P 0.71899 0.08849 0.34865 1.00000
  P4 P 0.28101 0.91151 0.65135 1.00000
  P5 P 0.22289 0.43069 0.37529 1.00000
  P6 P 0.77711 0.56931 0.62471 1.00000
  P7 P 0.57135 0.57509 0.99126 1.00000
  P8 P 0.42865 0.42491 0.00874 1.00000
  P9 P 0.01034 0.07166 0.05339 1.00000
  P10 P 0.98966 0.92834 0.94661 1.00000
  P11 P 0.54900 0.96268 0.27375 1.00000
  P12 P 0.45100 0.03732 0.72625 1.00000
  Se1 Se 0.77380 0.51384 0.06655 1.00000
  Se2 Se 0.22620 0.48616 0.93345 1.00000
  Se3 Se 0.49616 0.06416 0.14930 1.00000
  Se4 Se 0.50384 0.93584 0.85070 1.00000
  Se5 Se 0.46504 0.43293 0.14719 1.00000
  Se6 Se 0.53496 0.56707 0.85281 1.00000
  Se7 Se 0.02821 0.37665 0.17114 1.00000
  Se8 Se 0.97179 0.62335 0.82886 1.00000
  Se9 Se 0.79519 0.11955 0.03652 1.00000
  Se10 Se 0.20481 0.88045 0.96348 1.00000
  Se11 Se 0.87298 0.08198 0.28127 1.00000
  Se12 Se 0.12702 0.91802 0.71873 1.00000
  Se13 Se 0.21129 0.22417 0.37462 1.00000
  Se14 Se 0.78871 0.77583 0.62538 1.00000
  Se15 Se 0.60710 0.27227 0.32518 1.00000
  Se16 Se 0.39290 0.72773 0.67482 1.00000
  Se17 Se 0.51354 0.24649 0.98644 1.00000
  Se18 Se 0.48646 0.75351 0.01356 1.00000
  Se19 Se 0.85127 0.44469 0.31764 1.00000
  Se20 Se 0.14873 0.55531 0.68236 1.00000
  Se21 Se 0.12281 0.99006 0.17432 1.00000
  Se22 Se 0.87719 0.00994 0.82568 1.00000
  Se23 Se 0.13580 0.23060 0.03253 1.00000
  Se24 Se 0.86420 0.76940 0.96747 1.00000
  Se25 Se 0.38719 0.99769 0.33202 1.00000
  Se26 Se 0.61281 0.00231 0.66798 1.00000
  Se27 Se 0.06895 0.69921 0.27177 1.00000
  Se28 Se 0.93105 0.30079 0.72823 1.00000
  Se29 Se 0.78460 0.03590 0.47693 1.00000
  Se30 Se 0.21540 0.96410 0.52307 1.00000
  Se31 Se 0.60638 0.77030 0.27723 1.00000
  Se32 Se 0.39362 0.22970 0.72277 1.00000
  Se33 Se 0.25207 0.51353 0.49580 1.00000
  Se34 Se 0.74793 0.48647 0.50420 1.00000
  Se35 Se 0.37121 0.48076 0.30684 1.00000
  Se36 Se 0.62879 0.51924 0.69316 1.00000

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