Navigation

HEAS Data Platform · Materials Science Database

In2PF

Alexandria ALEX

Alex-ID: agm002827366 · Space group: I-42d (#122)

Basic Information

Formula
In2PF
Alex-ID
agm002827366
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
188.87
ų
Cell a
5.1932
Å
Cell b
5.1932
Å
Cell c
7.9076
Å
α angle
70.83
°
β angle
70.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2PF
P
2.00 · 25.0%
F
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3341
eV/atom
Formation energy
-0.7261
eV/atom
Corrected total energy
-30.5486
eV
Raw total energy
-30.5486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
3.3045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

InP In InF2

Computed at

2017-02-21 04:35:49

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: agm002827366).

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 agm002827366
data_agm002827366
_cell_length_a     5.19317
_cell_length_b     5.19317
_cell_length_c     7.90755
_cell_angle_alpha  70.83028
_cell_angle_beta   70.83028
_cell_angle_gamma  90.00000
_cell_volume       188.86922
_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 0.00000 0.00000 0.00000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
  In1 In 0.58009 0.12500 0.25000 1.00000
  In2 In 0.16991 0.62500 0.25000 1.00000
  In3 In 0.37500 0.41991 0.75000 1.00000
  In4 In 0.87500 0.83009 0.75000 1.00000
Get direct link