Navigation

HEAS Data Platform · Materials Science Database

Pa2Se5

Alexandria ALEX

Alex-ID: agm003288348 · Space group: C2/c (#15)

Basic Information

Formula
Pa2Se5
Alex-ID
agm003288348
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
354.32
ų
Cell a
6.4855
Å
Cell b
7.2916
Å
Cell c
8.2077
Å
α angle
95.91
°
β angle
113.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Se5
Pa
4.00 · 28.6%
Se
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2786
eV/atom
Corrected total energy
-90.8013
eV
Raw total energy
-90.8013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
3.3878
Total magnetisation
-0.2664
μB

Additional Information

Prototype ID

A2B5_42_spg15

Decomposition

Pa2Se5

Computed at

2022-01-15 21:31:14.049394

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: agm003288348).

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 agm003288348
data_agm003288348
_cell_length_a     6.48550
_cell_length_b     7.29159
_cell_length_c     8.20775
_cell_angle_alpha  95.90777
_cell_angle_beta   113.27122
_cell_angle_gamma  90.00000
_cell_volume       354.31887
_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 0.17163 0.40908 0.77564 1.00000
  Pa2 Pa 0.39599 0.09092 0.22436 1.00000
  Pa3 Pa 0.82837 0.59092 0.22436 1.00000
  Pa4 Pa 0.60401 0.90908 0.77564 1.00000
  Se1 Se 0.20163 0.42759 0.17575 1.00000
  Se2 Se 0.02589 0.07241 0.82425 1.00000
  Se3 Se 0.19625 0.68183 0.55819 1.00000
  Se4 Se 0.63806 0.81817 0.44181 1.00000
  Se5 Se 0.80375 0.31817 0.44181 1.00000
  Se6 Se 0.36194 0.18183 0.55819 1.00000
  Se7 Se 0.97411 0.92759 0.17575 1.00000
  Se8 Se 0.79837 0.57241 0.82425 1.00000
  Se9 Se 0.58872 0.25000 1.00000 1.00000
  Se10 Se 0.41128 0.75000 0.00000 1.00000
Get direct link