Navigation

HEAS Data Platform · Materials Science Database

K3Ce2PrTe6

Alexandria ALEX

Alex-ID: agm035119399 · Space group: C2/m (#12)

Basic Information

Formula
K3Ce2PrTe6
Alex-ID
agm035119399
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
464.07
ų
Cell a
10.8806
Å
Cell b
10.8806
Å
Cell c
9.8323
Å
α angle
72.80
°
β angle
72.80
°
γ angle
24.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ce2PrTe6
K
3.00 · 25.0%
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.3692
eV/atom
Corrected total energy
-55.2390
eV
Raw total energy
-55.2390
eV

Electronic Structure

Indirect band gap
0.0708
eV
Direct band gap
0.0754
eV
DOS at Fermi level
12.8903
Total magnetisation
2.0109
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KPrTe2 KCeTe2

Computed at

2024-11-02 00:03:25.414717

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: agm035119399).

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 agm035119399
data_agm035119399
_cell_length_a     10.88060
_cell_length_b     10.88060
_cell_length_c     9.83234
_cell_angle_alpha  72.79987
_cell_angle_beta   72.79987
_cell_angle_gamma  24.72747
_cell_volume       464.06702
_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 0.83356 0.83356 0.83295 1.00000
  K3 K 0.16644 0.16644 0.16705 1.00000
  Ce1 Ce 0.83349 0.83349 0.33292 1.00000
  Ce2 Ce 0.16651 0.16651 0.66708 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.34098 0.34098 0.10321 1.00000
  Te2 Te 0.67475 0.67475 0.43716 1.00000
  Te3 Te 0.65902 0.65902 0.89679 1.00000
  Te4 Te 0.00789 0.00789 0.76866 1.00000
  Te5 Te 0.99211 0.99211 0.23134 1.00000
  Te6 Te 0.32525 0.32525 0.56284 1.00000
Get direct link