Navigation

HEAS Data Platform · Materials Science Database

Cs3Ce2PrTe6

Alexandria ALEX

Alex-ID: agm033715093 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ce2PrTe6
Alex-ID
agm033715093
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
516.66
ų
Cell a
11.4759
Å
Cell b
11.4759
Å
Cell c
10.4551
Å
α angle
69.24
°
β angle
110.76
°
γ angle
156.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ce2PrTe6
Cs
3.00 · 25.0%
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.3680
eV/atom
Corrected total energy
-54.4874
eV
Raw total energy
-54.4874
eV

Electronic Structure

Indirect band gap
0.0940
eV
Direct band gap
0.0951
eV
DOS at Fermi level
12.7997
Total magnetisation
2.0118
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

CsCeTe2 CsPrTe2

Computed at

2025-02-26 05:33:00

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: agm033715093).

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 agm033715093
data_agm033715093
_cell_length_a     11.47593
_cell_length_b     11.47593
_cell_length_c     10.45508
_cell_angle_alpha  69.23613
_cell_angle_beta   110.76387
_cell_angle_gamma  156.26073
_cell_volume       516.65561
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.83371 0.16629 0.66737 1.00000
  Cs3 Cs 0.16629 0.83371 0.33263 1.00000
  Ce1 Ce 0.83348 0.16652 0.16731 1.00000
  Ce2 Ce 0.16652 0.83348 0.83269 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.34553 0.65447 0.38605 1.00000
  Te2 Te 0.67914 0.32086 0.05141 1.00000
  Te3 Te 0.65447 0.34553 0.61395 1.00000
  Te4 Te 0.01230 0.98770 0.71999 1.00000
  Te5 Te 0.98770 0.01230 0.28001 1.00000
  Te6 Te 0.32086 0.67914 0.94859 1.00000
Get direct link