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Pa3SbSe2

Alexandria ALEX

Alex-ID: agm005803464 · Space group: Imma (#74)

Basic Information

Formula
Pa3SbSe2
Alex-ID
agm005803464
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
350.02
ų
Cell a
9.0184
Å
Cell b
7.8660
Å
Cell c
7.8660
Å
α angle
55.44
°
β angle
55.00
°
γ angle
55.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3SbSe2
Pa
6.00 · 50.0%
Sb
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4033
eV/atom
Formation energy
-0.5579
eV/atom
Corrected total energy
-85.8942
eV
Raw total energy
-85.8942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
28.3977
Total magnetisation
6.3612
μB

Additional Information

Prototype ID

AB2C3_1563_spg74

Decomposition

Pa5Se6 Pa3Sb Pa3Sb4

Computed at

2023-08-24 21:21:33.486714

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: agm005803464).

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 agm005803464
data_agm005803464
_cell_length_a     9.01842
_cell_length_b     7.86602
_cell_length_c     7.86602
_cell_angle_alpha  55.43797
_cell_angle_beta   55.00032
_cell_angle_gamma  55.00032
_cell_volume       350.02247
_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 1.00000 0.72459 0.27541 1.00000
  Pa2 Pa 0.00000 0.27541 0.72459 1.00000
  Pa3 Pa 0.50000 0.77549 0.22451 1.00000
  Pa4 Pa 0.50000 0.00000 0.50000 1.00000
  Pa5 Pa 0.50000 0.50000 0.00000 1.00000
  Pa6 Pa 0.50000 0.22451 0.77549 1.00000
  Sb1 Sb 0.19927 0.25002 0.25002 1.00000
  Sb2 Sb 0.80073 0.74998 0.74998 1.00000
  Se1 Se 0.25700 0.97118 0.97118 1.00000
  Se2 Se 0.30073 0.47113 0.47113 1.00000
  Se3 Se 0.69927 0.52887 0.52887 1.00000
  Se4 Se 0.74300 0.02882 0.02882 1.00000
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