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InP

Alexandria ALEX

Alex-ID: agm006213402 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
InP
Alex-ID
agm006213402
Elements
2
Sites
24
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
588.36
ų
Cell a
7.6249
Å
Cell b
7.2510
Å
Cell c
10.6416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InP
P
12.00 · 50.0%
In
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2550
eV/atom
Formation energy
0.0562
eV/atom
Corrected total energy
-96.8063
eV
Raw total energy
-96.8063
eV

Electronic Structure

Indirect band gap
0.0891
eV
Direct band gap
0.1033
eV
DOS at Fermi level
1.7779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1513_spg57

Decomposition

InP

Computed at

2023-11-19 01:14:26.806747

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: agm006213402).

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 agm006213402
data_agm006213402
_cell_length_a     7.62493
_cell_length_b     7.25103
_cell_length_c     10.64163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       588.36147
_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
  P1 P 0.25000 0.56485 0.08044 1.00000
  P2 P 0.75000 0.43515 0.91956 1.00000
  P3 P 0.25000 0.06485 0.91956 1.00000
  P4 P 0.75000 0.93515 0.08044 1.00000
  P5 P 0.25000 0.79735 0.36445 1.00000
  P6 P 0.75000 0.20265 0.63555 1.00000
  P7 P 0.25000 0.29735 0.63555 1.00000
  P8 P 0.75000 0.70265 0.36445 1.00000
  P9 P 0.00000 0.75000 0.70214 1.00000
  P10 P 0.50000 0.25000 0.29786 1.00000
  P11 P 0.00000 0.25000 0.29786 1.00000
  P12 P 0.50000 0.75000 0.70214 1.00000
  In1 In 0.25000 0.19875 0.13929 1.00000
  In2 In 0.75000 0.80125 0.86071 1.00000
  In3 In 0.25000 0.69875 0.86071 1.00000
  In4 In 0.75000 0.30125 0.13929 1.00000
  In5 In 0.25000 0.44766 0.41637 1.00000
  In6 In 0.75000 0.55234 0.58363 1.00000
  In7 In 0.25000 0.94766 0.58363 1.00000
  In8 In 0.75000 0.05234 0.41637 1.00000
  In9 In 0.00000 0.75000 0.20095 1.00000
  In10 In 0.50000 0.25000 0.79905 1.00000
  In11 In 0.00000 0.25000 0.79905 1.00000
  In12 In 0.50000 0.75000 0.20095 1.00000
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