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PaSbAs

Alexandria ALEX

Alex-ID: agm005665138 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PaSbAs
Alex-ID
agm005665138
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.09
ų
Cell a
4.1712
Å
Cell b
4.1712
Å
Cell c
8.9538
Å
α angle
103.47
°
β angle
103.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSbAs
Pa
2.00 · 33.3%
Sb
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.7247
eV/atom
Corrected total energy
-40.8897
eV
Raw total energy
-40.8897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
5.2970
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

PaSbAs

Computed at

2023-06-16 21:24:22.389830

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: agm005665138).

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 agm005665138
data_agm005665138
_cell_length_a     4.17123
_cell_length_b     4.17123
_cell_length_c     8.95377
_cell_angle_alpha  103.46973
_cell_angle_beta   103.46974
_cell_angle_gamma  90.00000
_cell_volume       147.09276
_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 0.34970 0.34970 0.69940 1.00000
  Pa2 Pa 0.65030 0.65030 0.30060 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  As1 As 0.18034 0.18034 0.36069 1.00000
  As2 As 0.81966 0.81966 0.63931 1.00000
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