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In(PH4)3

Alexandria ALEX

Alex-ID: agm006407928 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
In(PH4)3
Alex-ID
agm006407928
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
446.27
ų
Cell a
8.2073
Å
Cell b
8.2073
Å
Cell c
8.2073
Å
α angle
66.58
°
β angle
66.58
°
γ angle
66.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(PH4)3
In
2.00 · 6.3%
P
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.0118
eV/atom
Corrected total energy
-116.1291
eV
Raw total energy
-116.1291
eV

Electronic Structure

Indirect band gap
3.0957
eV
Direct band gap
3.2922
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_87_spg161

Decomposition

PH4 In

Computed at

2024-08-07 19:16:20.531477

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: agm006407928).

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 agm006407928
data_agm006407928
_cell_length_a     8.20733
_cell_length_b     8.20733
_cell_length_c     8.20733
_cell_angle_alpha  66.57782
_cell_angle_beta   66.57782
_cell_angle_gamma  66.57782
_cell_volume       446.26563
_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 0.86592 0.86592 0.86592 1.00000
  In2 In 0.36592 0.36592 0.36592 1.00000
  P1 P 0.29561 0.84540 0.83563 1.00000
  P2 P 0.79561 0.33563 0.34540 1.00000
  P3 P 0.34540 0.79561 0.33563 1.00000
  P4 P 0.84540 0.83563 0.29561 1.00000
  P5 P 0.83563 0.29561 0.84540 1.00000
  P6 P 0.33563 0.34540 0.79561 1.00000
  H1 H 0.76379 0.68921 0.41433 1.00000
  H2 H 0.02260 0.64458 0.89574 1.00000
  H3 H 0.40434 0.93538 0.33973 1.00000
  H4 H 0.33119 0.67622 0.97783 1.00000
  H5 H 0.83119 0.47783 0.17622 1.00000
  H6 H 0.90434 0.83973 0.43538 1.00000
  H7 H 0.52260 0.39574 0.14458 1.00000
  H8 H 0.93538 0.33973 0.40434 1.00000
  H9 H 0.26379 0.91433 0.18921 1.00000
  H10 H 0.89574 0.02260 0.64458 1.00000
  H11 H 0.17622 0.83119 0.47783 1.00000
  H12 H 0.91433 0.18921 0.26379 1.00000
  H13 H 0.83973 0.43538 0.90434 1.00000
  H14 H 0.41433 0.76379 0.68921 1.00000
  H15 H 0.67622 0.97783 0.33119 1.00000
  H16 H 0.39574 0.14458 0.52260 1.00000
  H17 H 0.14458 0.52260 0.39574 1.00000
  H18 H 0.43538 0.90434 0.83973 1.00000
  H19 H 0.18921 0.26379 0.91433 1.00000
  H20 H 0.97783 0.33119 0.67622 1.00000
  H21 H 0.47783 0.17622 0.83119 1.00000
  H22 H 0.68921 0.41433 0.76379 1.00000
  H23 H 0.64458 0.89574 0.02260 1.00000
  H24 H 0.33973 0.40434 0.93538 1.00000
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