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K4NaCe3Te8

Alexandria ALEX

Alex-ID: agm047448733 · Space group: R-3m (#166)

Basic Information

Formula
K4NaCe3Te8
Alex-ID
agm047448733
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
605.84
ų
Cell a
9.7345
Å
Cell b
9.7345
Å
Cell c
9.7345
Å
α angle
56.91
°
β angle
56.91
°
γ angle
56.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4NaCe3Te8
K
4.00 · 25.0%
Na
1.00 · 6.3%
Ce
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.2292
eV/atom
Corrected total energy
-68.3302
eV
Raw total energy
-68.3302
eV

Electronic Structure

Indirect band gap
0.0132
eV
Direct band gap
0.0132
eV
DOS at Fermi level
13.4109
Total magnetisation
1.0913
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

K3Na(CeTe3)2 KCeTe2

Computed at

2025-02-27 12:01:04

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: agm047448733).

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 agm047448733
data_agm047448733
_cell_length_a     9.73452
_cell_length_b     9.73452
_cell_length_c     9.73452
_cell_angle_alpha  56.91431
_cell_angle_beta   56.91431
_cell_angle_gamma  56.91431
_cell_volume       605.84462
_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 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.75709 0.27786 0.75709 1.00000
  Te2 Te 0.27786 0.75709 0.75709 1.00000
  Te3 Te 0.73717 0.73717 0.73717 1.00000
  Te4 Te 0.75709 0.75709 0.27786 1.00000
  Te5 Te 0.24291 0.24291 0.72214 1.00000
  Te6 Te 0.26283 0.26283 0.26283 1.00000
  Te7 Te 0.72214 0.24291 0.24291 1.00000
  Te8 Te 0.24291 0.72214 0.24291 1.00000
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