InF
Alexandria ALEXAlex-ID: agm071297670 · Space group: P4_332 (#212)
Basic Information
Formula
InF
Alex-ID
agm071297670
Elements
2
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,818.81
ų
Cell a
12.2066
Å
Cell b
12.2066
Å
Cell c
12.2066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
InF
In
24.00 · 50.0%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0670
eV/atom
Formation energy
-1.8545
eV/atom
Corrected total energy
-189.5820
eV
Raw total energy
-189.5820
eV
Electronic Structure
Indirect band gap
2.4495
eV
Direct band gap
2.4495
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11396_spg212
Decomposition
InF2 In
Computed at
2024-08-16 10:28:37.385477
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: agm071297670).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071297670
data_agm071297670
_cell_length_a 12.20663
_cell_length_b 12.20663
_cell_length_c 12.20663
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1818.81065
_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 0.61098 0.14337 0.85106 1.00000
In2 In 0.88902 0.85663 0.35106 1.00000
In3 In 0.38902 0.64337 0.64894 1.00000
In4 In 0.11098 0.35663 0.14894 1.00000
In5 In 0.85106 0.61098 0.14337 1.00000
In6 In 0.35106 0.88902 0.85663 1.00000
In7 In 0.64894 0.38902 0.64337 1.00000
In8 In 0.14894 0.11098 0.35663 1.00000
In9 In 0.14337 0.85106 0.61098 1.00000
In10 In 0.85663 0.35106 0.88902 1.00000
In11 In 0.64337 0.64894 0.38902 1.00000
In12 In 0.35663 0.14894 0.11098 1.00000
In13 In 0.39337 0.36098 0.89894 1.00000
In14 In 0.10663 0.63902 0.39894 1.00000
In15 In 0.89337 0.13902 0.10106 1.00000
In16 In 0.60663 0.86098 0.60106 1.00000
In17 In 0.86098 0.60106 0.60663 1.00000
In18 In 0.13902 0.10106 0.89337 1.00000
In19 In 0.63902 0.39894 0.10663 1.00000
In20 In 0.36098 0.89894 0.39337 1.00000
In21 In 0.10106 0.89337 0.13902 1.00000
In22 In 0.60106 0.60663 0.86098 1.00000
In23 In 0.89894 0.39337 0.36098 1.00000
In24 In 0.39894 0.10663 0.63902 1.00000
F1 F 0.98696 0.49303 0.20699 1.00000
F2 F 0.51304 0.50697 0.70699 1.00000
F3 F 0.01304 0.99303 0.29301 1.00000
F4 F 0.48696 0.00697 0.79301 1.00000
F5 F 0.20699 0.98696 0.49303 1.00000
F6 F 0.70699 0.51304 0.50697 1.00000
F7 F 0.29301 0.01304 0.99303 1.00000
F8 F 0.79301 0.48696 0.00697 1.00000
F9 F 0.49303 0.20699 0.98696 1.00000
F10 F 0.50697 0.70699 0.51304 1.00000
F11 F 0.99303 0.29301 0.01304 1.00000
F12 F 0.00697 0.79301 0.48696 1.00000
F13 F 0.74303 0.73696 0.54301 1.00000
F14 F 0.75697 0.26304 0.04301 1.00000
F15 F 0.24303 0.76304 0.45699 1.00000
F16 F 0.25697 0.23696 0.95699 1.00000
F17 F 0.23696 0.95699 0.25697 1.00000
F18 F 0.76304 0.45699 0.24303 1.00000
F19 F 0.26304 0.04301 0.75697 1.00000
F20 F 0.73696 0.54301 0.74303 1.00000
F21 F 0.45699 0.24303 0.76304 1.00000
F22 F 0.95699 0.25697 0.23696 1.00000
F23 F 0.54301 0.74303 0.73696 1.00000
F24 F 0.04301 0.75697 0.26304 1.00000
