Navigation

HEAS Data Platform · Materials Science Database

Cs3Th3PaTe8

Alexandria ALEX

Alex-ID: agm004699990 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Th3PaTe8
Alex-ID
agm004699990
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
645.31
ų
Cell a
8.9279
Å
Cell b
8.9271
Å
Cell c
10.6765
Å
α angle
114.72
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Th3PaTe8
Cs
3.00 · 20.0%
Th
3.00 · 20.0%
Pa
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-1.1189
eV/atom
Corrected total energy
-76.2522
eV
Raw total energy
-76.2522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
14.1201
Total magnetisation
2.3531
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Cs2Th2Te5 CsPa2Te5 Th7Te12 Pa7Te

Computed at

2023-02-24 11:02:15.443276

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: agm004699990).

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 agm004699990
data_agm004699990
_cell_length_a     8.92792
_cell_length_b     8.92713
_cell_length_c     10.67654
_cell_angle_alpha  114.71647
_cell_angle_beta   90.00162
_cell_angle_gamma  120.00300
_cell_volume       645.31102
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26639 0.53277 0.29936 1.00000
  Te2 Te 0.73361 0.46723 0.70064 1.00000
  Te3 Te 0.76895 0.53791 0.30336 1.00000
  Te4 Te 0.23105 0.46209 0.69664 1.00000
  Te5 Te 0.76901 0.03419 0.30336 1.00000
  Te6 Te 0.23099 0.96581 0.69664 1.00000
  Te7 Te 0.26519 0.03419 0.30336 1.00000
  Te8 Te 0.73481 0.96581 0.69664 1.00000
Get direct link