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LaNbClO4

Alexandria ALEX

Alex-ID: agm005047653 · Space group: C2/m (#12)

Basic Information

Formula
LaNbClO4
Alex-ID
agm005047653
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.77
ų
Cell a
7.0208
Å
Cell b
7.0208
Å
Cell c
7.3328
Å
α angle
78.78
°
β angle
78.78
°
γ angle
60.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNbClO4
La
2.00 · 14.3%
Nb
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-3.0164
eV/atom
Corrected total energy
-114.3972
eV
Raw total energy
-108.7789
eV

Electronic Structure

Indirect band gap
1.6464
eV
Direct band gap
1.7140
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0629
μB

Additional Information

Prototype ID

ABCD4_655_spg12

Decomposition

LaNbO4 Cl2O LaCl3 Nb2O5

Computed at

2022-08-01 10:33:21.210153

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: agm005047653).

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 agm005047653
data_agm005047653
_cell_length_a     7.02080
_cell_length_b     7.02080
_cell_length_c     7.33283
_cell_angle_alpha  78.78344
_cell_angle_beta   78.78344
_cell_angle_gamma  60.58751
_cell_volume       306.76519
_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
  La1 La 0.28702 0.28702 0.84669 1.00000
  La2 La 0.71298 0.71298 0.15331 1.00000
  Nb1 Nb 0.63970 0.63970 0.72588 1.00000
  Nb2 Nb 0.36030 0.36030 0.27412 1.00000
  Cl1 Cl 0.02018 0.02018 0.12438 1.00000
  Cl2 Cl 0.97982 0.97982 0.87562 1.00000
  O1 O 0.29104 0.29104 0.52718 1.00000
  O2 O 0.70896 0.70896 0.47282 1.00000
  O3 O 0.10995 0.50766 0.14206 1.00000
  O4 O 0.51803 0.51803 0.23602 1.00000
  O5 O 0.49234 0.89005 0.85794 1.00000
  O6 O 0.50766 0.10995 0.14206 1.00000
  O7 O 0.48197 0.48197 0.76398 1.00000
  O8 O 0.89005 0.49234 0.85794 1.00000
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