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As2P3

Alexandria ALEX

Alex-ID: agm005506465 · Space group: Fdd2 (#43)

Basic Information

Formula
As2P3
Alex-ID
agm005506465
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
185.53
ų
Cell a
8.2939
Å
Cell b
6.9209
Å
Cell c
5.9913
Å
α angle
79.57
°
β angle
55.15
°
γ angle
45.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2P3
As
4.00 · 40.0%
P
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2802
eV/atom
Formation energy
0.2802
eV/atom
Corrected total energy
-48.2558
eV
Raw total energy
-48.2558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
1.7344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_587_spg43

Decomposition

P As

Computed at

2023-03-20 12:22:00.211663

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: agm005506465).

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 agm005506465
data_agm005506465
_cell_length_a     8.29387
_cell_length_b     6.92088
_cell_length_c     5.99133
_cell_angle_alpha  79.57480
_cell_angle_beta   55.15321
_cell_angle_gamma  45.27199
_cell_volume       185.53419
_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
  As1 As 0.68266 0.18164 0.67696 1.00000
  As2 As 0.45874 0.67696 0.18164 1.00000
  As3 As 0.57304 0.79126 0.56734 1.00000
  As4 As 0.06836 0.56734 0.79126 1.00000
  P1 P 0.15103 0.21987 0.01299 1.00000
  P2 P 0.61611 0.01299 0.21987 1.00000
  P3 P 0.23701 0.63389 0.09897 1.00000
  P4 P 0.03013 0.09897 0.63389 1.00000
  P5 P 0.09146 0.40854 0.40854 1.00000
  P6 P 0.84146 0.15854 0.15854 1.00000
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