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Nd3Nb(ClO3)2

Alexandria ALEX

Alex-ID: agm004661981 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Nb(ClO3)2
Alex-ID
agm004661981
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.49
ų
Cell a
5.6642
Å
Cell b
6.7663
Å
Cell c
6.8407
Å
α angle
119.64
°
β angle
81.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Nb(ClO3)2
Nd
3.00 · 25.0%
Nb
1.00 · 8.3%
Cl
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4322
eV/atom
Formation energy
-3.0626
eV/atom
Corrected total energy
-93.3944
eV
Raw total energy
-89.1807
eV

Electronic Structure

Indirect band gap
1.6501
eV
Direct band gap
1.8190
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_216_spg12

Decomposition

NdNbO4 NdClO

Computed at

2022-06-28 09:47:04.911238

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: agm004661981).

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 agm004661981
data_agm004661981
_cell_length_a     5.66422
_cell_length_b     6.76634
_cell_length_c     6.84065
_cell_angle_alpha  119.64127
_cell_angle_beta   81.42370
_cell_angle_gamma  90.00000
_cell_volume       224.48729
_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 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.13820 0.71047 0.42094 1.00000
  Cl2 Cl 0.86180 0.28953 0.57906 1.00000
  O1 O 0.69997 0.28973 0.11394 1.00000
  O2 O 0.30003 0.71027 0.88606 1.00000
  O3 O 0.66942 0.83756 0.67512 1.00000
  O4 O 0.33058 0.16244 0.32488 1.00000
  O5 O 0.30003 0.17580 0.88606 1.00000
  O6 O 0.69997 0.82420 0.11394 1.00000
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