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NbHI6

Alexandria ALEX

Alex-ID: agm007359005 · Space group: P1 (#1)

Basic Information

Formula
NbHI6
Alex-ID
agm007359005
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
402.47
ų
Cell a
7.4076
Å
Cell b
7.5193
Å
Cell c
7.6486
Å
α angle
87.49
°
β angle
91.70
°
γ angle
108.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHI6
Nb
1.00 · 12.5%
H
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.3045
eV/atom
Corrected total energy
-25.0461
eV
Raw total energy
-25.0461
eV

Electronic Structure

Indirect band gap
0.9099
eV
Direct band gap
0.9099
eV
DOS at Fermi level
-0.0505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_305_spg2

Decomposition

H6I NbI5 I

Computed at

2024-03-26 15:13:19

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: agm007359005).

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 agm007359005
data_agm007359005
_cell_length_a     7.40755
_cell_length_b     7.51934
_cell_length_c     7.64858
_cell_angle_alpha  87.49353
_cell_angle_beta   91.69642
_cell_angle_gamma  108.96155
_cell_volume       402.46875
_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 0.05686 0.08571 0.10223 1.00000
  H1 H 0.64573 0.83865 0.74081 1.00000
  I1 I 0.20174 0.01353 0.80127 1.00000
  I2 I 0.79112 0.17987 0.89903 1.00000
  I3 I 0.53770 0.63606 0.64996 1.00000
  I4 I 0.98674 0.73889 0.23133 1.00000
  I5 I 0.88651 0.18406 0.37922 1.00000
  I6 I 0.39361 0.32323 0.19615 1.00000
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