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Pa5As4P

Alexandria ALEX

Alex-ID: agm006102735 · Space group: I4/m (#87)

Basic Information

Formula
Pa5As4P
Alex-ID
agm006102735
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
238.40
ų
Cell a
5.7598
Å
Cell b
7.0487
Å
Cell c
7.0487
Å
α angle
80.39
°
β angle
65.88
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5As4P
Pa
5.00 · 50.0%
As
4.00 · 40.0%
P
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.1096
eV/atom
Corrected total energy
-82.5975
eV
Raw total energy
-82.5975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_593_spg87

Decomposition

Pa3As2P PaAs

Computed at

2023-10-17 21:24:41

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: agm006102735).

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 agm006102735
data_agm006102735
_cell_length_a     5.75982
_cell_length_b     7.04870
_cell_length_c     7.04870
_cell_angle_alpha  80.39050
_cell_angle_beta   65.88474
_cell_angle_gamma  65.88475
_cell_volume       238.40061
_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 0.90231 0.39036 0.80699 1.00000
  Pa2 Pa 0.29267 0.80699 0.60964 1.00000
  Pa3 Pa 0.70930 0.19301 0.39036 1.00000
  Pa4 Pa 0.09966 0.60964 0.19301 1.00000
  Pa5 Pa 0.50123 0.00000 1.00000 1.00000
  As1 As 0.40437 0.39881 0.79437 1.00000
  As2 As 0.80318 0.79437 0.60119 1.00000
  As3 As 0.19874 0.20563 0.39881 1.00000
  As4 As 0.59755 0.60119 0.20563 1.00000
  P1 P 0.00128 0.00000 1.00000 1.00000
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