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In5P4

Alexandria ALEX

Alex-ID: agm005503686 · Space group: I4/mmm (#139)

Basic Information

Formula
In5P4
Alex-ID
agm005503686
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.29
ų
Cell a
7.4969
Å
Cell b
7.4969
Å
Cell c
7.4969
Å
α angle
94.29
°
β angle
94.29
°
γ angle
148.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5P4
In
5.00 · 55.6%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4859
eV/atom
Formation energy
0.3091
eV/atom
Corrected total energy
-32.7059
eV
Raw total energy
-32.7059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

InP In

Computed at

2023-03-19 14:27:03.106506

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: agm005503686).

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 agm005503686
data_agm005503686
_cell_length_a     7.49692
_cell_length_b     7.49692
_cell_length_c     7.49692
_cell_angle_alpha  94.29244
_cell_angle_beta   94.29244
_cell_angle_gamma  148.24495
_cell_volume       213.29450
_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 0.00000 0.00000 0.00000 1.00000
  In2 In 0.33125 0.66875 0.00000 1.00000
  In3 In 0.66875 0.33125 0.00000 1.00000
  In4 In 0.66875 0.66875 0.33750 1.00000
  In5 In 0.33125 0.33125 0.66250 1.00000
  P1 P 0.39212 0.00000 0.39212 1.00000
  P2 P 0.60788 0.00000 0.60788 1.00000
  P3 P 0.00000 0.60788 0.60788 1.00000
  P4 P 0.00000 0.39212 0.39212 1.00000
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