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NbI3F2

Alexandria ALEX

Alex-ID: agm071397459 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
NbI3F2
Alex-ID
agm071397459
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,203.44
ų
Cell a
10.6367
Å
Cell b
10.6367
Å
Cell c
10.6367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbI3F2
Nb
4.00 · 16.7%
I
12.00 · 50.0%
F
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-1.5657
eV/atom
Corrected total energy
-107.8229
eV
Raw total energy
-107.8229
eV

Electronic Structure

Indirect band gap
2.1518
eV
Direct band gap
2.1588
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4483_spg213

Decomposition

NbI5 NbF5

Computed at

2025-02-27 05:22:19

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: agm071397459).

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 agm071397459
data_agm071397459
_cell_length_a     10.63673
_cell_length_b     10.63673
_cell_length_c     10.63673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1203.43871
_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
  Nb1 Nb 0.62500 0.62500 0.62500 1.00000
  Nb2 Nb 0.87500 0.37500 0.12500 1.00000
  Nb3 Nb 0.37500 0.12500 0.87500 1.00000
  Nb4 Nb 0.12500 0.87500 0.37500 1.00000
  I1 I 0.12500 0.69829 0.55171 1.00000
  I2 I 0.37500 0.30171 0.05171 1.00000
  I3 I 0.87500 0.19829 0.94829 1.00000
  I4 I 0.62500 0.80171 0.44829 1.00000
  I5 I 0.55171 0.12500 0.69829 1.00000
  I6 I 0.05171 0.37500 0.30171 1.00000
  I7 I 0.94829 0.87500 0.19829 1.00000
  I8 I 0.44829 0.62500 0.80171 1.00000
  I9 I 0.69829 0.55171 0.12500 1.00000
  I10 I 0.30171 0.05171 0.37500 1.00000
  I11 I 0.19829 0.94829 0.87500 1.00000
  I12 I 0.80171 0.44829 0.62500 1.00000
  F1 F 0.52086 0.52086 0.52086 1.00000
  F2 F 0.97914 0.47914 0.02086 1.00000
  F3 F 0.47914 0.02086 0.97914 1.00000
  F4 F 0.02086 0.97914 0.47914 1.00000
  F5 F 0.77086 0.27086 0.22914 1.00000
  F6 F 0.72914 0.72914 0.72914 1.00000
  F7 F 0.27086 0.22914 0.77086 1.00000
  F8 F 0.22914 0.77086 0.27086 1.00000
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