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As2PtSe

Alexandria ALEX

Alex-ID: agm003798656 · Space group: I4/mmm (#139)

Basic Information

Formula
As2PtSe
Alex-ID
agm003798656
Elements
3
Sites
4
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
75.40
ų
Cell a
4.6099
Å
Cell b
4.6100
Å
Cell c
5.3715
Å
α angle
125.64
°
β angle
125.64
°
γ angle
70.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2PtSe
As
2.00 · 50.0%
Pt
1.00 · 25.0%
Se
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3470
eV/atom
Formation energy
-0.0510
eV/atom
Corrected total energy
-19.0816
eV
Raw total energy
-19.0816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.4655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_258_spg139

Decomposition

PtSe2 As2Pt As2Se3

Computed at

2022-09-10 22:30:22

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: agm003798656).

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 agm003798656
data_agm003798656
_cell_length_a     4.60993
_cell_length_b     4.60997
_cell_length_c     5.37152
_cell_angle_alpha  125.63968
_cell_angle_beta   125.63951
_cell_angle_gamma  70.15428
_cell_volume       75.39617
_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
  As1 As 0.12504 0.87496 0.00000 1.00000
  As2 As 0.12497 0.87503 0.50000 1.00000
  Pt1 Pt 0.62502 0.37498 0.00000 1.00000
  Se1 Se 0.62497 0.37503 0.50000 1.00000
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