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InPH

Alexandria ALEX

Alex-ID: agm007364096 · Space group: P-3m1 (#164)

Basic Information

Formula
InPH
Alex-ID
agm007364096
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
111.12
ų
Cell a
4.2861
Å
Cell b
4.2861
Å
Cell c
6.9835
Å
α angle
90.01
°
β angle
90.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPH
In
2.00 · 33.3%
P
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2122
eV/atom
Formation energy
0.0611
eV/atom
Corrected total energy
-22.4719
eV
Raw total energy
-22.4719
eV

Electronic Structure

Indirect band gap
0.2599
eV
Direct band gap
0.2815
eV
DOS at Fermi level
0.1980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10744_spg8

Decomposition

PH4 InP In

Computed at

2024-02-10 18:44:22

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: agm007364096).

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 agm007364096
data_agm007364096
_cell_length_a     4.28614
_cell_length_b     4.28614
_cell_length_c     6.98354
_cell_angle_alpha  90.00554
_cell_angle_beta   90.00554
_cell_angle_gamma  60.00947
_cell_volume       111.11694
_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 0.66666 0.66666 0.21687 1.00000
  In2 In 0.33334 0.33334 0.78313 1.00000
  P1 P 0.00003 0.00003 0.34185 1.00000
  P2 P 0.99997 0.99997 0.65815 1.00000
  H1 H 0.33334 0.33334 0.03612 1.00000
  H2 H 0.66666 0.66666 0.96388 1.00000
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