Navigation

HEAS Data Platform · Materials Science Database

Pa3Sb2Se

Alexandria ALEX

Alex-ID: agm005756848 · Space group: Immm (#71)

Basic Information

Formula
Pa3Sb2Se
Alex-ID
agm005756848
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.73
ų
Cell a
4.2730
Å
Cell b
6.0353
Å
Cell c
7.3806
Å
α angle
114.13
°
β angle
106.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Sb2Se
Pa
3.00 · 50.0%
Sb
2.00 · 33.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.6737
eV/atom
Corrected total energy
-44.2734
eV
Raw total energy
-44.2734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.5834
Total magnetisation
0.9369
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

Pa5Se6 Pa3Sb Pa3Sb4

Computed at

2023-08-24 21:44:06.057447

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: agm005756848).

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 agm005756848
data_agm005756848
_cell_length_a     4.27301
_cell_length_b     6.03526
_cell_length_c     7.38056
_cell_angle_alpha  114.13315
_cell_angle_beta   106.82665
_cell_angle_gamma  90.00000
_cell_volume       164.72938
_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 0.35070 0.35070 0.70140 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Pa3 Pa 0.64930 0.64930 0.29860 1.00000
  Sb1 Sb 0.67504 0.17504 0.35008 1.00000
  Sb2 Sb 0.32496 0.82496 0.64992 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
Get direct link