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AsPSe2

Alexandria ALEX

Alex-ID: agm002877239 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
AsPSe2
Alex-ID
agm002877239
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
187.12
ų
Cell a
6.8534
Å
Cell b
6.8534
Å
Cell c
6.2734
Å
α angle
56.89
°
β angle
56.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsPSe2
P
2.00 · 25.0%
As
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4601
eV/atom
Formation energy
0.3627
eV/atom
Corrected total energy
-31.1800
eV
Raw total energy
-31.1800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

PSe P As2Se3

Computed at

2015-03-25 14:45:11

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: agm002877239).

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 agm002877239
data_agm002877239
_cell_length_a     6.85344
_cell_length_b     6.85344
_cell_length_c     6.27338
_cell_angle_alpha  56.89106
_cell_angle_beta   56.89106
_cell_angle_gamma  90.00000
_cell_volume       187.11628
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.61249 0.12500 0.25000 1.00000
  Se2 Se 0.13751 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.38751 0.75000 1.00000
  Se4 Se 0.87500 0.86249 0.75000 1.00000
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