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InP3

Alexandria ALEX

Alex-ID: agm005498214 · Space group: Cmcm (#63)

Basic Information

Formula
InP3
Alex-ID
agm005498214
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
159.33
ų
Cell a
7.2691
Å
Cell b
7.2691
Å
Cell c
3.4144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InP3
In
2.00 · 25.0%
P
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4160
eV/atom
Formation energy
0.3166
eV/atom
Corrected total energy
-35.4658
eV
Raw total energy
-35.4658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
3.5367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_26_spg194

Decomposition

InP P

Computed at

2023-03-19 03:06:42.398588

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: agm005498214).

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 agm005498214
data_agm005498214
_cell_length_a     7.26906
_cell_length_b     7.26906
_cell_length_c     3.41437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.97464
_cell_volume       159.33236
_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
  In1 In 0.62462 0.37538 0.75000 1.00000
  In2 In 0.37538 0.62462 0.25000 1.00000
  P1 P 0.18653 0.81347 0.75000 1.00000
  P2 P 0.81347 0.18653 0.25000 1.00000
  P3 P 0.77800 0.91999 0.75000 1.00000
  P4 P 0.22200 0.08001 0.25000 1.00000
  P5 P 0.91999 0.77800 0.25000 1.00000
  P6 P 0.08001 0.22200 0.75000 1.00000
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