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Pa4As3Se

Alexandria ALEX

Alex-ID: agm017432898 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Pa4As3Se
Alex-ID
agm017432898
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
193.44
ų
Cell a
4.1184
Å
Cell b
5.7793
Å
Cell c
8.1271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4As3Se
Pa
4.00 · 50.0%
As
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.1001
eV/atom
Corrected total energy
-64.2343
eV
Raw total energy
-64.2343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.8545
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

Pa3As2Se Pa6As5Se

Computed at

2024-11-14 01:41:24.586891

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: agm017432898).

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 agm017432898
data_agm017432898
_cell_length_a     4.11838
_cell_length_b     5.77930
_cell_length_c     8.12706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.43519
_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 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.00000 0.74923 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Pa4 Pa 0.50000 0.00000 0.25077 1.00000
  As1 As 0.50000 0.50000 0.24996 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.75004 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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