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Pa3SbAs2

Alexandria ALEX

Alex-ID: agm033285038 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa3SbAs2
Alex-ID
agm033285038
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.93
ų
Cell a
9.3499
Å
Cell b
9.3499
Å
Cell c
9.3499
Å
α angle
154.08
°
β angle
154.08
°
γ angle
36.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3SbAs2
Pa
3.00 · 50.0%
Sb
1.00 · 16.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.8010
eV/atom
Corrected total energy
-46.7238
eV
Raw total energy
-46.7238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
7.6926
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Pa3Sb Pa3Sb4 PaAs

Computed at

2025-04-13 12:52:35

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: agm033285038).

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 agm033285038
data_agm033285038
_cell_length_a     9.34987
_cell_length_b     9.34987
_cell_length_c     9.34987
_cell_angle_alpha  154.08202
_cell_angle_beta   154.08202
_cell_angle_gamma  36.98040
_cell_volume       155.93262
_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 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.17324 0.17324 1.00000 1.00000
  Pa3 Pa 0.82676 0.82676 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33565 0.33565 1.00000 1.00000
  As2 As 0.66435 0.66435 0.00000 1.00000
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