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Cs(PmTe)3

Alexandria ALEX

Alex-ID: agm003548965 · Space group: R-3 (#148)

Basic Information

Formula
Cs(PmTe)3
Alex-ID
agm003548965
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
640.86
ų
Cell a
8.7294
Å
Cell b
8.7294
Å
Cell c
10.9410
Å
α angle
66.49
°
β angle
66.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(PmTe)3
Cs
2.00 · 14.3%
Pm
6.00 · 42.9%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2558
eV/atom
Formation energy
-0.9834
eV/atom
Corrected total energy
-62.8347
eV
Raw total energy
-62.8347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
11.3035
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

AB3C3_293_spg148

Decomposition

Pm3Te2 PmTe Cs2Te

Computed at

2022-04-04 11:12:10.391512

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: agm003548965).

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 agm003548965
data_agm003548965
_cell_length_a     8.72936
_cell_length_b     8.72936
_cell_length_c     10.94096
_cell_angle_alpha  66.48866
_cell_angle_beta   66.48866
_cell_angle_gamma  60.00000
_cell_volume       640.85659
_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 0.33512 0.33512 0.99463 1.00000
  Cs2 Cs 0.66488 0.66488 0.00537 1.00000
  Pm1 Pm 0.38487 0.85552 0.61840 1.00000
  Pm2 Pm 0.85552 0.14122 0.61840 1.00000
  Pm3 Pm 0.14122 0.38487 0.61840 1.00000
  Pm4 Pm 0.85878 0.61513 0.38160 1.00000
  Pm5 Pm 0.14448 0.85878 0.38160 1.00000
  Pm6 Pm 0.61513 0.14448 0.38160 1.00000
  Te1 Te 0.28340 0.50532 0.29357 1.00000
  Te2 Te 0.91771 0.28340 0.29357 1.00000
  Te3 Te 0.50532 0.91771 0.29357 1.00000
  Te4 Te 0.49468 0.08229 0.70643 1.00000
  Te5 Te 0.08229 0.71660 0.70643 1.00000
  Te6 Te 0.71660 0.49468 0.70643 1.00000
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