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Pa6As2PSe3

Alexandria ALEX

Alex-ID: agm044765143 · Space group: C2/m (#12)

Basic Information

Formula
Pa6As2PSe3
Alex-ID
agm044765143
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.17
ų
Cell a
7.1369
Å
Cell b
7.1369
Å
Cell c
6.9637
Å
α angle
80.05
°
β angle
99.95
°
γ angle
58.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6As2PSe3
Pa
6.00 · 50.0%
As
2.00 · 16.7%
P
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.1908
eV/atom
Corrected total energy
-96.4630
eV
Raw total energy
-96.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.8608
Total magnetisation
0.0466
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pa2AsSe Pa2PSe

Computed at

2025-04-01 17:29:10

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: agm044765143).

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 agm044765143
data_agm044765143
_cell_length_a     7.13687
_cell_length_b     7.13687
_cell_length_c     6.96373
_cell_angle_alpha  80.04617
_cell_angle_beta   99.95383
_cell_angle_gamma  58.85612
_cell_volume       284.16785
_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
  Pa1 Pa 0.40217 0.92049 0.74064 1.00000
  Pa2 Pa 0.23849 0.76151 0.25376 1.00000
  Pa3 Pa 0.59783 0.07951 0.25936 1.00000
  Pa4 Pa 0.07951 0.59783 0.74064 1.00000
  Pa5 Pa 0.76151 0.23849 0.74624 1.00000
  Pa6 Pa 0.92049 0.40217 0.25936 1.00000
  As1 As 0.33474 0.33474 0.50000 1.00000
  As2 As 0.66526 0.66526 0.50000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.17247 0.17247 0.00000 1.00000
  Se2 Se 0.82753 0.82753 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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