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NbFeI6

Alexandria ALEX

Alex-ID: agm005803743 · Space group: C2/m (#12)

Basic Information

Formula
NbFeI6
Alex-ID
agm005803743
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
594.97
ų
Cell a
9.1412
Å
Cell b
9.1412
Å
Cell c
9.2135
Å
α angle
109.32
°
β angle
109.23
°
γ angle
109.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbFeI6
Nb
2.00 · 12.5%
Fe
2.00 · 12.5%
I
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-0.1923
eV/atom
Corrected total energy
-58.7424
eV
Raw total energy
-58.7424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
15.5953
Total magnetisation
6.0023
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

FeI2 NbI4

Computed at

2023-07-24 20:30:15.829030

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: agm005803743).

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 agm005803743
data_agm005803743
_cell_length_a     9.14115
_cell_length_b     9.14115
_cell_length_c     9.21353
_cell_angle_alpha  109.31791
_cell_angle_beta   109.22953
_cell_angle_gamma  109.54886
_cell_volume       594.96659
_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 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  I1 I 0.18829 0.69501 0.88331 1.00000
  I2 I 0.81171 0.30499 0.11669 1.00000
  I3 I 0.82577 0.68550 0.51127 1.00000
  I4 I 0.17423 0.31450 0.48873 1.00000
  I5 I 0.87313 0.17854 0.69124 1.00000
  I6 I 0.12687 0.82146 0.30876 1.00000
  I7 I 0.51271 0.81812 0.69124 1.00000
  I8 I 0.48729 0.18188 0.30876 1.00000
  I9 I 0.69359 0.87309 0.18555 1.00000
  I10 I 0.30641 0.12691 0.81445 1.00000
  I11 I 0.68754 0.50804 0.81445 1.00000
  I12 I 0.31246 0.49196 0.18555 1.00000
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