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K4NdTh3Se8

Alexandria ALEX

Alex-ID: agm004724345 · Space group: R-3m (#166)

Basic Information

Formula
K4NdTh3Se8
Alex-ID
agm004724345
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
492.89
ų
Cell a
8.5246
Å
Cell b
9.2511
Å
Cell c
8.5247
Å
α angle
117.45
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4NdTh3Se8
K
4.00 · 25.0%
Nd
1.00 · 6.3%
Th
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.5880
eV/atom
Corrected total energy
-84.7813
eV
Raw total energy
-84.7813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4998
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

NdTh3Se4 KNdSe2 K2ThSe3

Computed at

2023-02-04 10:55:38.419522

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: agm004724345).

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 agm004724345
data_agm004724345
_cell_length_a     8.52460
_cell_length_b     9.25109
_cell_length_c     8.52473
_cell_angle_alpha  117.44886
_cell_angle_beta   119.99952
_cell_angle_gamma  90.00000
_cell_volume       492.88707
_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 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24086 0.71635 0.97567 1.00000
  Se2 Se 0.24086 0.71635 0.48171 1.00000
  Se3 Se 0.26089 0.28285 0.52178 1.00000
  Se4 Se 0.73481 0.71635 0.97567 1.00000
  Se5 Se 0.26519 0.28365 0.02433 1.00000
  Se6 Se 0.73911 0.71715 0.47822 1.00000
  Se7 Se 0.75914 0.28365 0.51829 1.00000
  Se8 Se 0.75914 0.28365 0.02433 1.00000
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