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AsPtSe

Alexandria ALEX

Alex-ID: agm005605322 · Space group: Cmcm (#63)

Basic Information

Formula
AsPtSe
Alex-ID
agm005605322
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
130.20
ų
Cell a
5.4080
Å
Cell b
4.1856
Å
Cell c
6.3560
Å
α angle
90.00
°
β angle
115.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsPtSe
As
2.00 · 33.3%
Pt
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5632
eV/atom
Formation energy
0.1148
eV/atom
Corrected total energy
-27.7676
eV
Raw total energy
-27.7676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_758_spg63

Decomposition

PtSe2 As2Pt

Computed at

2023-06-16 21:30:47.707384

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: agm005605322).

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 agm005605322
data_agm005605322
_cell_length_a     5.40800
_cell_length_b     4.18561
_cell_length_c     6.35598
_cell_angle_alpha  90.00002
_cell_angle_beta   115.17761
_cell_angle_gamma  90.00000
_cell_volume       130.20368
_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 0.68494 0.75000 0.36989 1.00000
  As2 As 0.31506 0.25000 0.63011 1.00000
  Pt1 Pt 0.58342 0.25000 0.16684 1.00000
  Pt2 Pt 0.41658 0.75000 0.83316 1.00000
  Se1 Se 0.89883 0.75000 0.79767 1.00000
  Se2 Se 0.10117 0.25000 0.20233 1.00000
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