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Nd(ClO2)3

Alexandria ALEX

Alex-ID: agm005227811 · Space group: P2/c (#13)

Basic Information

Formula
Nd(ClO2)3
Alex-ID
agm005227811
Elements
3
Sites
20
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
361.28
ų
Cell a
8.0177
Å
Cell b
6.7092
Å
Cell c
7.4343
Å
α angle
64.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(ClO2)3
Nd
2.00 · 10.0%
Cl
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-1.3038
eV/atom
Corrected total energy
-102.6432
eV
Raw total energy
-94.2157
eV

Electronic Structure

Indirect band gap
0.2623
eV
Direct band gap
0.4374
eV
DOS at Fermi level
0.6350
Total magnetisation
3.9941
μB

Additional Information

Prototype ID

AB3C6_1505_spg13

Decomposition

Nd(ClO3)3 NdClO Cl2O

Computed at

2023-05-08 11:53:28.712430

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: agm005227811).

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 agm005227811
data_agm005227811
_cell_length_a     8.01767
_cell_length_b     6.70921
_cell_length_c     7.43431
_cell_angle_alpha  64.60884
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.27764
_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
  Nd1 Nd 0.11156 0.00000 0.25000 1.00000
  Nd2 Nd 0.88844 0.00000 0.75000 1.00000
  Cl1 Cl 0.82811 0.32162 0.16852 1.00000
  Cl2 Cl 0.17189 0.67838 0.83148 1.00000
  Cl3 Cl 0.82811 0.67838 0.33148 1.00000
  Cl4 Cl 0.17189 0.32162 0.66852 1.00000
  Cl5 Cl 0.36672 0.50000 0.25000 1.00000
  Cl6 Cl 0.63328 0.50000 0.75000 1.00000
  O1 O 0.10805 0.11994 0.88843 1.00000
  O2 O 0.89195 0.88006 0.11157 1.00000
  O3 O 0.10805 0.88006 0.61157 1.00000
  O4 O 0.89195 0.11994 0.38843 1.00000
  O5 O 0.46481 0.93706 0.47033 1.00000
  O6 O 0.53519 0.06294 0.52967 1.00000
  O7 O 0.46481 0.06294 0.02967 1.00000
  O8 O 0.53519 0.93706 0.97033 1.00000
  O9 O 0.25792 0.64155 0.32817 1.00000
  O10 O 0.74208 0.35845 0.67183 1.00000
  O11 O 0.25792 0.35845 0.17183 1.00000
  O12 O 0.74208 0.64155 0.82817 1.00000
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