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K2NaThSe4

Alexandria ALEX

Alex-ID: agm004869802 · Space group: Imma (#74)

Basic Information

Formula
K2NaThSe4
Alex-ID
agm004869802
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
515.91
ų
Cell a
9.0584
Å
Cell b
9.0584
Å
Cell c
8.4022
Å
α angle
117.63
°
β angle
117.63
°
γ angle
91.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaThSe4
K
4.00 · 25.0%
Na
2.00 · 12.5%
Th
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-1.2970
eV/atom
Corrected total energy
-70.5686
eV
Raw total energy
-70.5686
eV

Electronic Structure

Indirect band gap
0.2002
eV
Direct band gap
0.3391
eV
DOS at Fermi level
0.3679
Total magnetisation
1.9613
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

K2Se3 Na2ThSe3 K2ThSe3 Na2Se

Computed at

2023-01-26 17:17:46.642872

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: agm004869802).

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 agm004869802
data_agm004869802
_cell_length_a     9.05835
_cell_length_b     9.05835
_cell_length_c     8.40216
_cell_angle_alpha  117.62849
_cell_angle_beta   117.62852
_cell_angle_gamma  91.25862
_cell_volume       515.90582
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.99999 0.00000 1.00000 1.00000
  Th1 Th 0.00000 0.50000 0.00001 1.00000
  Th2 Th 1.00000 0.50000 0.49999 1.00000
  Se1 Se 0.22006 0.70784 0.96391 1.00000
  Se2 Se 0.79216 0.27994 0.53609 1.00000
  Se3 Se 0.20784 0.72005 0.46391 1.00000
  Se4 Se 0.77995 0.29216 0.03609 1.00000
  Se5 Se 0.77199 0.72795 0.95214 1.00000
  Se6 Se 0.77204 0.72801 0.54787 1.00000
  Se7 Se 0.22795 0.27199 0.45213 1.00000
  Se8 Se 0.22801 0.27205 0.04787 1.00000
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