Navigation

HEAS Data Platform · Materials Science Database

NbClO

Alexandria ALEX

Alex-ID: agm005693533 · Space group: P-1 (#2)

Basic Information

Formula
NbClO
Alex-ID
agm005693533
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
237.67
ų
Cell a
3.2041
Å
Cell b
6.0397
Å
Cell c
12.8310
Å
α angle
86.19
°
β angle
83.46
°
γ angle
74.61
°

Composition

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

Energy & Stability

Energy above hull
0.3210
eV/atom
Formation energy
-1.9542
eV/atom
Corrected total energy
-88.5781
eV
Raw total energy
-85.7690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0616
eV
DOS at Fermi level
3.5665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11057_spg2

Decomposition

Nb3Cl5O2 NbO2 NbO

Computed at

2023-06-18 05:18:42.662921

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: agm005693533).

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 agm005693533
data_agm005693533
_cell_length_a     3.20407
_cell_length_b     6.03971
_cell_length_c     12.83097
_cell_angle_alpha  86.18966
_cell_angle_beta   83.46430
_cell_angle_gamma  74.60992
_cell_volume       237.67076
_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 0.18929 0.52077 0.60982 1.00000
  Nb2 Nb 0.50848 0.20930 0.25256 1.00000
  Nb3 Nb 0.81071 0.47923 0.39018 1.00000
  Nb4 Nb 0.49152 0.79070 0.74744 1.00000
  Cl1 Cl 0.06633 0.23149 0.10114 1.00000
  Cl2 Cl 0.26430 0.23355 0.76176 1.00000
  Cl3 Cl 0.73570 0.76645 0.23824 1.00000
  Cl4 Cl 0.93367 0.76851 0.89886 1.00000
  O1 O 0.19040 0.65780 0.45795 1.00000
  O2 O 0.99916 0.86447 0.64992 1.00000
  O3 O 0.80960 0.34220 0.54205 1.00000
  O4 O 0.00084 0.13553 0.35008 1.00000
Get direct link