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Li2Nb2Cl2O5

Alexandria ALEX

Alex-ID: agm004487393 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2Nb2Cl2O5
Alex-ID
agm004487393
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.35
ų
Cell a
3.8930
Å
Cell b
3.8930
Å
Cell c
12.0856
Å
α angle
99.27
°
β angle
99.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Nb2Cl2O5
Li
2.00 · 18.2%
Nb
2.00 · 18.2%
Cl
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-2.6250
eV/atom
Corrected total energy
-80.1409
eV
Raw total energy
-76.6294
eV

Electronic Structure

Indirect band gap
1.6236
eV
Direct band gap
1.9122
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

Nb2O5 LiCl

Computed at

2022-06-17 11:51:26.911411

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: agm004487393).

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 agm004487393
data_agm004487393
_cell_length_a     3.89298
_cell_length_b     3.89298
_cell_length_c     12.08557
_cell_angle_alpha  99.26838
_cell_angle_beta   99.26838
_cell_angle_gamma  90.00000
_cell_volume       178.34620
_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
  Li1 Li 0.33795 0.33795 0.67590 1.00000
  Li2 Li 0.66205 0.66205 0.32410 1.00000
  Nb1 Nb 0.08195 0.08195 0.16389 1.00000
  Nb2 Nb 0.91805 0.91805 0.83611 1.00000
  Cl1 Cl 0.19471 0.19471 0.38942 1.00000
  Cl2 Cl 0.80529 0.80529 0.61058 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.59471 0.09471 0.18942 1.00000
  O3 O 0.90529 0.40529 0.81058 1.00000
  O4 O 0.09471 0.59471 0.18942 1.00000
  O5 O 0.40529 0.90529 0.81058 1.00000
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