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NbClO

Alexandria ALEX

Alex-ID: agm002231237 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NbClO
Alex-ID
agm002231237
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
231.03
ų
Cell a
4.1422
Å
Cell b
6.4383
Å
Cell c
8.6659
Å
α angle
91.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbClO
Nb
4.00 · 33.3%
O
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-2.2109
eV/atom
Corrected total energy
-91.6576
eV
Raw total energy
-88.8484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.6094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_186_spg11

Decomposition

Nb3Cl5O2 NbO2 NbO

Computed at

2023-03-26 14:13:30.684605

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: agm002231237).

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 agm002231237
data_agm002231237
_cell_length_a     4.14221
_cell_length_b     6.43830
_cell_length_c     8.66592
_cell_angle_alpha  91.53758
_cell_angle_beta   89.99644
_cell_angle_gamma  90.00002
_cell_volume       231.02667
_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
  Nb1 Nb 0.25000 0.40464 0.59378 1.00000
  Nb2 Nb 0.75002 0.16678 0.40405 1.00000
  Nb3 Nb 0.75001 0.59536 0.40622 1.00000
  Nb4 Nb 0.24999 0.83322 0.59595 1.00000
  O1 O 0.25002 0.61680 0.39372 1.00000
  O2 O 0.75000 0.88476 0.56537 1.00000
  O3 O 0.75000 0.38320 0.60628 1.00000
  O4 O 0.25002 0.11524 0.43463 1.00000
  Cl1 Cl 0.75003 0.36788 0.17420 1.00000
  Cl2 Cl 0.24997 0.12440 0.79635 1.00000
  Cl3 Cl 0.75005 0.87560 0.20365 1.00000
  Cl4 Cl 0.24998 0.63212 0.82580 1.00000
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