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InF

Alexandria ALEX

Alex-ID: agm002149281 · Space group: Aem2 (#39)

Basic Information

Formula
InF
Alex-ID
agm002149281
Elements
2
Sites
4
Space group
Aem2 (#39)
Crystal system
orthorhombic
Volume
84.41
ų
Cell a
3.7046
Å
Cell b
3.7047
Å
Cell c
6.1562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InF
F
2.00 · 50.0%
In
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-1.8795
eV/atom
Corrected total energy
-15.8983
eV
Raw total energy
-15.8983
eV

Electronic Structure

Indirect band gap
1.6238
eV
Direct band gap
2.2282
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_31_spg129

Decomposition

InF2 In

Computed at

2018-05-29 05:56:09

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: agm002149281).

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 agm002149281
data_agm002149281
_cell_length_a     3.70459
_cell_length_b     3.70470
_cell_length_c     6.15623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.49671
_cell_volume       84.41029
_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
  F1 F 0.41943 0.08064 0.38507 1.00000
  F2 F 0.91943 0.58064 0.61493 1.00000
  In1 In 0.49857 0.00136 0.75896 1.00000
  In2 In 0.99857 0.50136 0.24104 1.00000
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