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Pa3As3P

Alexandria ALEX

Alex-ID: agm003545451 · Space group: C2/m (#12)

Basic Information

Formula
Pa3As3P
Alex-ID
agm003545451
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.57
ų
Cell a
7.2887
Å
Cell b
7.2887
Å
Cell c
7.1610
Å
α angle
90.09
°
β angle
90.09
°
γ angle
117.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3As3P
Pa
6.00 · 42.9%
As
6.00 · 42.9%
P
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3928
eV/atom
Formation energy
-0.7048
eV/atom
Corrected total energy
-105.5762
eV
Raw total energy
-105.5762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
20.3558
Total magnetisation
3.7774
μB

Additional Information

Prototype ID

AB3C3_421_spg12

Decomposition

Pa3As4 PaAs2 PaP

Computed at

2022-04-04 04:07:04.183853

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: agm003545451).

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 agm003545451
data_agm003545451
_cell_length_a     7.28869
_cell_length_b     7.28869
_cell_length_c     7.16101
_cell_angle_alpha  90.09318
_cell_angle_beta   90.09318
_cell_angle_gamma  117.13064
_cell_volume       338.56863
_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 0.94560 0.94560 0.23760 1.00000
  Pa2 Pa 0.83867 0.51347 0.72756 1.00000
  Pa3 Pa 0.51347 0.83867 0.72756 1.00000
  Pa4 Pa 0.16133 0.48653 0.27244 1.00000
  Pa5 Pa 0.48653 0.16133 0.27244 1.00000
  Pa6 Pa 0.05440 0.05440 0.76240 1.00000
  As1 As 0.59899 0.59899 0.36683 1.00000
  As2 As 0.17719 0.82281 0.50000 1.00000
  As3 As 0.82281 0.17719 0.50000 1.00000
  As4 As 0.20116 0.79884 0.00000 1.00000
  As5 As 0.79884 0.20116 0.00000 1.00000
  As6 As 0.40101 0.40101 0.63317 1.00000
  P1 P 0.70901 0.70901 0.96058 1.00000
  P2 P 0.29099 0.29099 0.03942 1.00000
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