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Pa3Sb2As

Alexandria ALEX

Alex-ID: agm005759078 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Sb2As
Alex-ID
agm005759078
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.33
ų
Cell a
7.3792
Å
Cell b
7.4320
Å
Cell c
7.3712
Å
α angle
80.49
°
β angle
59.96
°
γ angle
70.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Sb2As
Pa
6.00 · 50.0%
Sb
4.00 · 33.3%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.6333
eV/atom
Corrected total energy
-90.3806
eV
Raw total energy
-90.3806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
19.9823
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Pa3Sb Pa3Sb4 PaAs

Computed at

2023-08-07 05:12:37.767877

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: agm005759078).

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 agm005759078
data_agm005759078
_cell_length_a     7.37919
_cell_length_b     7.43204
_cell_length_c     7.37118
_cell_angle_alpha  80.48592
_cell_angle_beta   59.96407
_cell_angle_gamma  70.71778
_cell_volume       330.33457
_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 0.57182 0.23545 0.34864 1.00000
  Pa2 Pa 0.72389 0.77547 1.00000 1.00000
  Pa3 Pa 0.42818 0.76455 0.65136 1.00000
  Pa4 Pa 0.07954 0.76455 0.34864 1.00000
  Pa5 Pa 0.92046 0.23545 0.65136 1.00000
  Pa6 Pa 0.27611 0.22453 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.84272 0.50000 0.31457 1.00000
  Sb4 Sb 0.15728 0.50000 0.68543 1.00000
  As1 As 0.33038 0.00000 0.33923 1.00000
  As2 As 0.66962 1.00000 0.66077 1.00000
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