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CsTe3Pt

Alexandria ALEX

Alex-ID: agm002244604 · Space group: C2/c (#15)

Basic Information

Formula
CsTe3Pt
Alex-ID
agm002244604
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
368.65
ų
Cell a
7.3641
Å
Cell b
7.7359
Å
Cell c
7.8748
Å
α angle
80.39
°
β angle
69.12
°
γ angle
61.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTe3Pt
Cs
2.00 · 20.0%
Te
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2142
eV/atom
Formation energy
-0.3767
eV/atom
Corrected total energy
-36.5056
eV
Raw total energy
-36.5056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
5.2604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_580_spg15

Decomposition

Cs2Te3 CsTe3Pt2 Te2Pt

Computed at

2018-12-08 14:11:26

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: agm002244604).

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 agm002244604
data_agm002244604
_cell_length_a     7.36412
_cell_length_b     7.73587
_cell_length_c     7.87484
_cell_angle_alpha  80.39492
_cell_angle_beta   69.12271
_cell_angle_gamma  61.58348
_cell_volume       368.65307
_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 0.83570 0.33015 0.74986 1.00000
  Cs2 Cs 0.16429 0.66987 0.25010 1.00000
  Te1 Te 0.38999 0.84456 0.52937 1.00000
  Te2 Te 0.23421 0.15485 0.03093 1.00000
  Te3 Te 0.61000 0.15545 0.47056 1.00000
  Te4 Te 0.76580 0.84516 0.96907 1.00000
  Te5 Te 0.21665 0.56757 0.74946 1.00000
  Te6 Te 0.78336 0.43242 0.25050 1.00000
  Pt1 Pt 0.45229 0.09556 0.25041 1.00000
  Pt2 Pt 0.54772 0.90442 0.74954 1.00000
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