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Te(PtSe3)2

Alexandria ALEX

Alex-ID: agm070004159 · Space group: P-31m (#162)

Basic Information

Formula
Te(PtSe3)2
Alex-ID
agm070004159
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
236.55
ų
Cell a
6.5764
Å
Cell b
6.5764
Å
Cell c
6.3157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(PtSe3)2
Te
1.00 · 11.1%
Pt
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.2083
eV/atom
Corrected total energy
-38.1364
eV
Raw total energy
-38.1364
eV

Electronic Structure

Indirect band gap
0.0072
eV
Direct band gap
0.6189
eV
DOS at Fermi level
0.3127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

TeSe2 PtSe2

Computed at

2024-12-29 23:50:26

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: agm070004159).

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 agm070004159
data_agm070004159
_cell_length_a     6.57644
_cell_length_b     6.57644
_cell_length_c     6.31568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.55492
_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
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.50000 1.00000
  Pt2 Pt 0.66667 0.33333 0.50000 1.00000
  Se1 Se 0.36379 0.00000 0.73006 1.00000
  Se2 Se 0.00000 0.36379 0.73006 1.00000
  Se3 Se 0.63621 0.63621 0.73006 1.00000
  Se4 Se 0.63621 0.00000 0.26994 1.00000
  Se5 Se 0.00000 0.63621 0.26994 1.00000
  Se6 Se 0.36379 0.36379 0.26994 1.00000
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