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Cs3Pm3BiTe8

Alexandria ALEX

Alex-ID: agm004699790 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs3Pm3BiTe8
Alex-ID
agm004699790
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
661.00
ų
Cell a
9.0940
Å
Cell b
9.1116
Å
Cell c
10.6133
Å
α angle
115.55
°
β angle
90.00
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pm3BiTe8
Cs
3.00 · 20.0%
Pm
3.00 · 20.0%
Bi
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-1.1257
eV/atom
Corrected total energy
-62.7206
eV
Raw total energy
-62.7206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1631
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

CsPmTe2 CsBi3Te5 PmTe3

Computed at

2022-07-03 09:30:03.189173

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: agm004699790).

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 agm004699790
data_agm004699790
_cell_length_a     9.09404
_cell_length_b     9.11161
_cell_length_c     10.61330
_cell_angle_alpha  115.55042
_cell_angle_beta   90.00000
_cell_angle_gamma  119.93622
_cell_volume       661.00301
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26815 0.53630 0.30475 1.00000
  Te2 Te 0.73185 0.46370 0.69525 1.00000
  Te3 Te 0.76766 0.53533 0.30702 1.00000
  Te4 Te 0.23234 0.46467 0.69298 1.00000
  Te5 Te 0.76776 0.03907 0.30719 1.00000
  Te6 Te 0.23224 0.96093 0.69281 1.00000
  Te7 Te 0.27131 0.03907 0.30719 1.00000
  Te8 Te 0.72869 0.96093 0.69281 1.00000
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