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TePtSe

Alexandria ALEX

Alex-ID: agm005605316 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TePtSe
Alex-ID
agm005605316
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
143.94
ų
Cell a
3.9501
Å
Cell b
6.8115
Å
Cell c
5.3501
Å
α angle
90.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePtSe
Te
2.00 · 33.3%
Pt
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.3640
eV/atom
Corrected total energy
-27.6245
eV
Raw total energy
-27.6245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0745
eV
DOS at Fermi level
2.1018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2014_spg10

Decomposition

Te2Pt PtSe2

Computed at

2023-06-18 10:48:34.369515

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: agm005605316).

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 agm005605316
data_agm005605316
_cell_length_a     3.95006
_cell_length_b     6.81153
_cell_length_c     5.35014
_cell_angle_alpha  90.56232
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.94372
_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 0.75000 0.58774 0.75436 1.00000
  Te2 Te 0.25000 0.41226 0.24564 1.00000
  Pt1 Pt 0.75000 0.24184 0.50373 1.00000
  Pt2 Pt 0.25000 0.75816 0.49627 1.00000
  Se1 Se 0.75000 0.91629 0.25749 1.00000
  Se2 Se 0.25000 0.08371 0.74251 1.00000
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