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NdClO2

Alexandria ALEX

Alex-ID: agm005497044 · Space group: P2_1/m (#11)

Basic Information

Formula
NdClO2
Alex-ID
agm005497044
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
138.00
ų
Cell a
4.3688
Å
Cell b
5.0367
Å
Cell c
6.5741
Å
α angle
72.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdClO2
Nd
2.00 · 25.0%
Cl
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-2.6019
eV/atom
Corrected total energy
-52.7001
eV
Raw total energy
-49.8910
eV

Electronic Structure

Indirect band gap
3.4093
eV
Direct band gap
3.4285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1000_spg11

Decomposition

Nd(ClO4)3 NdClO NdO2

Computed at

2023-03-19 02:53:53.988612

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: agm005497044).

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 agm005497044
data_agm005497044
_cell_length_a     4.36883
_cell_length_b     5.03673
_cell_length_c     6.57408
_cell_angle_alpha  72.54699
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.00041
_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 0.75000 0.81650 0.33261 1.00000
  Nd2 Nd 0.25000 0.18350 0.66739 1.00000
  Cl1 Cl 0.75000 0.78688 0.90912 1.00000
  Cl2 Cl 0.25000 0.21312 0.09088 1.00000
  O1 O 0.75000 0.24505 0.45459 1.00000
  O2 O 0.25000 0.75495 0.54541 1.00000
  O3 O 0.75000 0.38590 0.62528 1.00000
  O4 O 0.25000 0.61410 0.37472 1.00000
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