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Pa3Sb2As3

Alexandria ALEX

Alex-ID: agm010053065 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pa3Sb2As3
Alex-ID
agm010053065
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
401.27
ų
Cell a
8.9237
Å
Cell b
8.9237
Å
Cell c
5.8186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Sb2As3
Pa
6.00 · 37.5%
Sb
4.00 · 25.0%
As
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.7248
eV/atom
Corrected total energy
-112.9749
eV
Raw total energy
-112.9749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
15.3212
Total magnetisation
1.8782
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

PaSb2 Pa3As4 PaSbAs

Computed at

2024-03-22 06:53:26.158905

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: agm010053065).

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 agm010053065
data_agm010053065
_cell_length_a     8.92366
_cell_length_b     8.92366
_cell_length_c     5.81864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       401.27097
_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 0.64367 0.00000 0.75000 1.00000
  Pa2 Pa 0.35633 0.35633 0.75000 1.00000
  Pa3 Pa 0.00000 0.64367 0.75000 1.00000
  Pa4 Pa 0.35633 0.00000 0.25000 1.00000
  Pa5 Pa 0.64367 0.64367 0.25000 1.00000
  Pa6 Pa 0.00000 0.35633 0.25000 1.00000
  Sb1 Sb 0.33333 0.66667 0.00000 1.00000
  Sb2 Sb 0.66667 0.33333 0.50000 1.00000
  Sb3 Sb 0.66667 0.33333 0.00000 1.00000
  Sb4 Sb 0.33333 0.66667 0.50000 1.00000
  As1 As 0.28207 0.00000 0.75000 1.00000
  As2 As 0.71793 0.71793 0.75000 1.00000
  As3 As 0.00000 0.28207 0.75000 1.00000
  As4 As 0.71793 0.00000 0.25000 1.00000
  As5 As 0.28207 0.28207 0.25000 1.00000
  As6 As 0.00000 0.71793 0.25000 1.00000
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