Navigation

HEAS Data Platform · Materials Science Database

Pa4Se7

Alexandria ALEX

Alex-ID: agm008282993 · Space group: Imm2 (#44)

Basic Information

Formula
Pa4Se7
Alex-ID
agm008282993
Elements
2
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
268.33
ų
Cell a
8.9218
Å
Cell b
8.9218
Å
Cell c
8.9218
Å
α angle
154.06
°
β angle
119.32
°
γ angle
67.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Se7
Pa
4.00 · 36.4%
Se
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.3580
eV/atom
Corrected total energy
-77.3671
eV
Raw total energy
-77.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
13.6772
Total magnetisation
4.7629
μB

Additional Information

Prototype ID

A4B7_70_spg44

Decomposition

Pa2Se3 PaSe2

Computed at

2024-03-08 00:24:57.364831

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: agm008282993).

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 agm008282993
data_agm008282993
_cell_length_a     8.92180
_cell_length_b     8.92180
_cell_length_c     8.92180
_cell_angle_alpha  154.06456
_cell_angle_beta   119.32133
_cell_angle_gamma  67.10805
_cell_volume       268.33284
_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 0.23064 0.00000 0.23064 1.00000
  Pa2 Pa 0.66964 0.50000 0.16964 1.00000
  Pa3 Pa 0.14388 0.73995 0.40393 1.00000
  Pa4 Pa 0.66399 0.26005 0.40393 1.00000
  Se1 Se 0.92802 0.81941 0.10861 1.00000
  Se2 Se 0.58077 0.86005 0.72072 1.00000
  Se3 Se 0.98968 0.50000 0.48968 1.00000
  Se4 Se 0.50631 0.61150 0.89481 1.00000
  Se5 Se 0.28331 0.38850 0.89481 1.00000
  Se6 Se 0.28920 0.18059 0.10861 1.00000
  Se7 Se 0.86067 0.13995 0.72072 1.00000
Get direct link