CePr2Nb(ClO2)3

Alexandria ALEX

Alex-ID: agm011200665 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

CePr2Nb(ClO2)3

Alex-ID

agm011200665

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

414.94

Å³

Cell a

5.4311

Cell b

9.3756

Cell c

9.3589

α angle

60.54

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CePr2Nb(ClO2)3

2.00 · 7.7%

4.00 · 15.4%

2.00 · 7.7%

6.00 · 23.1%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0259

eV/atom

Formation energy

-3.3463

eV/atom

Corrected total energy

-205.1675

Raw total energy

-196.7400

Electronic Structure

Indirect band gap

1.2051

Direct band gap

1.2184

DOS at Fermi level

-0.0041

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D3E6_6_spg6

Decomposition

PrNbO4 PrCl3 CeO2

Computed at

2024-07-31 07:08:13.126679

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: agm011200665).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011200665
data_agm011200665
_cell_length_a     5.43114
_cell_length_b     9.37562
_cell_length_c     9.35888
_cell_angle_alpha  60.53946
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.93536
_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 0.50000 0.57628 0.33495 1.00000
  Ce2 Ce 0.50000 0.07473 0.58090 1.00000
  Pr1 Pr 0.50000 0.32106 0.08239 1.00000
  Pr2 Pr 0.00000 0.40451 0.69310 1.00000
  Pr3 Pr 0.00000 0.90727 0.40057 1.00000
  Pr4 Pr 0.00000 0.68761 0.91386 1.00000
  Nb1 Nb 0.00000 0.33653 0.33313 1.00000
  Nb2 Nb 0.50000 0.66536 0.66650 1.00000
  Cl1 Cl 0.50000 0.94863 0.23899 1.00000
  Cl2 Cl 0.50000 0.81115 0.94821 1.00000
  Cl3 Cl 0.50000 0.23727 0.80828 1.00000
  Cl4 Cl 0.00000 0.05677 0.75142 1.00000
  Cl5 Cl 0.00000 0.19135 0.05732 1.00000
  Cl6 Cl 0.00000 0.75943 0.18953 1.00000
  O1 O 0.73467 0.63472 0.51584 1.00000
  O2 O 0.73445 0.84884 0.63194 1.00000
  O3 O 0.73993 0.52335 0.84050 1.00000
  O4 O 0.24211 0.36960 0.47817 1.00000
  O5 O 0.24165 0.15413 0.37129 1.00000
  O6 O 0.24083 0.48038 0.16269 1.00000
  O7 O 0.75789 0.36960 0.47817 1.00000
  O8 O 0.75835 0.15413 0.37129 1.00000
  O9 O 0.75917 0.48038 0.16269 1.00000
  O10 O 0.26533 0.63472 0.51584 1.00000
  O11 O 0.26555 0.84884 0.63194 1.00000
  O12 O 0.26007 0.52335 0.84050 1.00000

Get direct link