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CeNbClO4

Alexandria ALEX

Alex-ID: agm005047660 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeNbClO4
Alex-ID
agm005047660
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.07
ų
Cell a
6.4646
Å
Cell b
6.4646
Å
Cell c
7.0591
Å
α angle
74.68
°
β angle
74.68
°
γ angle
69.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNbClO4
Ce
2.00 · 14.3%
Nb
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-3.1849
eV/atom
Corrected total energy
-118.7698
eV
Raw total energy
-113.1515
eV

Electronic Structure

Indirect band gap
1.3144
eV
Direct band gap
1.3807
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_173_spg12

Decomposition

Nb3ClO7 CeO2 CeCl4

Computed at

2022-07-15 21:59:01.481421

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: agm005047660).

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 agm005047660
data_agm005047660
_cell_length_a     6.46464
_cell_length_b     6.46464
_cell_length_c     7.05910
_cell_angle_alpha  74.67654
_cell_angle_beta   74.67654
_cell_angle_gamma  69.12913
_cell_volume       261.07441
_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
  Ce1 Ce 0.23259 0.23259 0.87171 1.00000
  Ce2 Ce 0.76741 0.76741 0.12829 1.00000
  Nb1 Nb 0.63506 0.63506 0.73663 1.00000
  Nb2 Nb 0.36494 0.36494 0.26337 1.00000
  Cl1 Cl 0.00859 0.00859 0.22673 1.00000
  Cl2 Cl 0.99141 0.99141 0.77327 1.00000
  O1 O 0.29921 0.29921 0.54056 1.00000
  O2 O 0.70079 0.70079 0.45944 1.00000
  O3 O 0.09760 0.49032 0.15756 1.00000
  O4 O 0.55057 0.55057 0.18028 1.00000
  O5 O 0.50968 0.90240 0.84244 1.00000
  O6 O 0.49032 0.09760 0.15756 1.00000
  O7 O 0.44943 0.44943 0.81972 1.00000
  O8 O 0.90240 0.50968 0.84244 1.00000
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