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Na2(NbI3)3

Alexandria ALEX

Alex-ID: agm005608155 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2(NbI3)3
Alex-ID
agm005608155
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,016.97
ų
Cell a
10.8140
Å
Cell b
10.7791
Å
Cell c
10.7791
Å
α angle
119.34
°
β angle
100.81
°
γ angle
100.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(NbI3)3
Na
4.00 · 14.3%
Nb
6.00 · 21.4%
I
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.6797
eV/atom
Corrected total energy
-112.6289
eV
Raw total energy
-112.6289
eV

Electronic Structure

Indirect band gap
1.0585
eV
Direct band gap
1.0723
eV
DOS at Fermi level
-0.0739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

Nb3I7 NaI

Computed at

2023-06-14 08:23:46.187607

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: agm005608155).

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 agm005608155
data_agm005608155
_cell_length_a     10.81399
_cell_length_b     10.77913
_cell_length_c     10.77913
_cell_angle_alpha  119.33849
_cell_angle_beta   100.81015
_cell_angle_gamma  100.81015
_cell_volume       1016.97313
_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
  Na1 Na 0.13196 0.53338 0.21168 1.00000
  Na2 Na 0.86804 0.78832 0.46662 1.00000
  Na3 Na 0.86804 0.46662 0.78832 1.00000
  Na4 Na 0.13196 0.21168 0.53338 1.00000
  Nb1 Nb 0.38551 0.12343 0.12343 1.00000
  Nb2 Nb 0.61449 0.87657 0.87657 1.00000
  Nb3 Nb 0.62614 0.04022 0.20131 1.00000
  Nb4 Nb 0.37386 0.79869 0.95978 1.00000
  Nb5 Nb 0.37386 0.95978 0.79869 1.00000
  Nb6 Nb 0.62614 0.20131 0.04022 1.00000
  I1 I 0.50000 0.20864 0.79136 1.00000
  I2 I 0.17236 0.48686 0.89467 1.00000
  I3 I 0.17236 0.89467 0.48686 1.00000
  I4 I 0.82764 0.51314 0.10533 1.00000
  I5 I 0.78928 0.69106 0.69106 1.00000
  I6 I 0.21072 0.30894 0.30894 1.00000
  I7 I 0.51535 0.41870 0.20884 1.00000
  I8 I 0.48465 0.79116 0.58130 1.00000
  I9 I 0.48465 0.58130 0.79116 1.00000
  I10 I 0.51535 0.20884 0.41870 1.00000
  I11 I 0.17489 0.68618 0.68618 1.00000
  I12 I 0.81090 0.89606 0.10276 1.00000
  I13 I 0.81090 0.10276 0.89606 1.00000
  I14 I 0.18910 0.10394 0.89724 1.00000
  I15 I 0.18910 0.89724 0.10394 1.00000
  I16 I 0.50000 0.79136 0.20864 1.00000
  I17 I 0.82511 0.31382 0.31382 1.00000
  I18 I 0.82764 0.10533 0.51314 1.00000
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