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PaSbSe

Alexandria ALEX

Alex-ID: agm003604337 · Space group: I4/mmm (#139)

Basic Information

Formula
PaSbSe
Alex-ID
agm003604337
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.03
ų
Cell a
4.2029
Å
Cell b
4.2029
Å
Cell c
9.0517
Å
α angle
103.42
°
β angle
103.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSbSe
Pa
2.00 · 33.3%
Sb
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.9074
eV/atom
Corrected total energy
-39.6679
eV
Raw total energy
-39.6679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8275
Total magnetisation
2.1232
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

PaSb2 PaSe2

Computed at

2022-03-02 14:12:52.944353

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: agm003604337).

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 agm003604337
data_agm003604337
_cell_length_a     4.20287
_cell_length_b     4.20287
_cell_length_c     9.05173
_cell_angle_alpha  103.42417
_cell_angle_beta   103.42417
_cell_angle_gamma  90.00000
_cell_volume       151.02749
_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 0.35454 0.35454 0.70909 1.00000
  Pa2 Pa 0.64546 0.64546 0.29091 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.18301 0.18301 0.36602 1.00000
  Se2 Se 0.81699 0.81699 0.63398 1.00000
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