Na2(NbCl3)3

Alexandria ALEX

Alex-ID: agm005608167 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Na2(NbCl3)3

Alex-ID

agm005608167

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

690.20

Å³

Cell a

9.5132

Cell b

9.4927

Cell c

9.4927

α angle

119.03

β angle

101.41

γ angle

101.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2(NbCl3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0002

eV/atom

Formation energy

-1.7953

eV/atom

Corrected total energy

-138.5337

Raw total energy

-138.5336

Electronic Structure

Indirect band gap

1.0622

Direct band gap

1.0656

DOS at Fermi level

-0.0701

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

Nb3Cl7 NaCl

Computed at

2023-06-14 08:07:58.071601

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: agm005608167).

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 agm005608167
data_agm005608167
_cell_length_a     9.51323
_cell_length_b     9.49273
_cell_length_c     9.49273
_cell_angle_alpha  119.03358
_cell_angle_beta   101.40841
_cell_angle_gamma  101.40842
_cell_volume       690.20322
_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 0.14516 0.53887 0.21941 1.00000
  Na2 Na 0.85484 0.78059 0.46113 1.00000
  Na3 Na 0.85484 0.46113 0.78059 1.00000
  Na4 Na 0.14516 0.21941 0.53887 1.00000
  Nb1 Nb 0.37683 0.13808 0.13808 1.00000
  Nb2 Nb 0.62317 0.86192 0.86192 1.00000
  Nb3 Nb 0.64349 0.04427 0.22302 1.00000
  Nb4 Nb 0.35651 0.77698 0.95573 1.00000
  Nb5 Nb 0.35651 0.95573 0.77698 1.00000
  Nb6 Nb 0.64349 0.22302 0.04427 1.00000
  Cl1 Cl 0.50000 0.21132 0.78868 1.00000
  Cl2 Cl 0.16446 0.48954 0.89497 1.00000
  Cl3 Cl 0.16446 0.89497 0.48954 1.00000
  Cl4 Cl 0.83554 0.51046 0.10503 1.00000
  Cl5 Cl 0.78085 0.68955 0.68955 1.00000
  Cl6 Cl 0.21915 0.31045 0.31045 1.00000
  Cl7 Cl 0.52462 0.42574 0.21262 1.00000
  Cl8 Cl 0.47538 0.78738 0.57426 1.00000
  Cl9 Cl 0.47538 0.57426 0.78738 1.00000
  Cl10 Cl 0.52462 0.21262 0.42574 1.00000
  Cl11 Cl 0.16260 0.68168 0.68168 1.00000
  Cl12 Cl 0.81378 0.89179 0.10236 1.00000
  Cl13 Cl 0.81378 0.10236 0.89179 1.00000
  Cl14 Cl 0.18622 0.10821 0.89764 1.00000
  Cl15 Cl 0.18622 0.89764 0.10821 1.00000
  Cl16 Cl 0.50000 0.78868 0.21132 1.00000
  Cl17 Cl 0.83740 0.31832 0.31832 1.00000
  Cl18 Cl 0.83554 0.10503 0.51046 1.00000

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