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InIF

Alexandria ALEX

Alex-ID: agm003598367 · Space group: P2/m (#10)

Basic Information

Formula
InIF
Alex-ID
agm003598367
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
221.75
ų
Cell a
4.3140
Å
Cell b
9.9732
Å
Cell c
6.8634
Å
α angle
131.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InIF
In
2.00 · 33.3%
I
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4124
eV/atom
Formation energy
-1.1151
eV/atom
Corrected total energy
-18.1711
eV
Raw total energy
-18.1711
eV

Electronic Structure

Indirect band gap
0.8037
eV
Direct band gap
1.1010
eV
DOS at Fermi level
-0.0280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5339_spg47

Decomposition

InI InF3 InI2

Computed at

2022-03-06 22:52:41.462587

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: agm003598367).

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 agm003598367
data_agm003598367
_cell_length_a     4.31399
_cell_length_b     9.97319
_cell_length_c     6.86338
_cell_angle_alpha  131.32578
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       221.75423
_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 0.86128 0.23597 0.38443 1.00000
  In2 In 0.86128 0.77662 0.10987 1.00000
  I1 I 0.36129 0.66598 0.49155 1.00000
  I2 I 0.36128 0.34651 0.00322 1.00000
  F1 F 0.86128 0.95138 0.00603 1.00000
  F2 F 0.86129 0.06134 0.48841 1.00000
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