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NCl2O11

Alexandria ALEX

Alex-ID: agm005283469 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NCl2O11
Alex-ID
agm005283469
Elements
3
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
424.61
ų
Cell a
5.9621
Å
Cell b
5.9621
Å
Cell c
14.7091
Å
α angle
74.58
°
β angle
74.58
°
γ angle
58.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NCl2O11
N
2.00 · 7.1%
Cl
4.00 · 14.3%
O
22.00 · 78.6%

Energy & Stability

Energy above hull
0.2468
eV/atom
Formation energy
-0.3050
eV/atom
Corrected total energy
-138.5407
eV
Raw total energy
-123.0903
eV

Electronic Structure

Indirect band gap
0.7086
eV
Direct band gap
0.7214
eV
DOS at Fermi level
-1.2647
Total magnetisation
6.3460
μB

Additional Information

Prototype ID

AB2C11_9_spg15

Decomposition

NO4 ClO6 ClO2

Computed at

2023-05-11 21:24:40.432003

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: agm005283469).

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 agm005283469
data_agm005283469
_cell_length_a     5.96211
_cell_length_b     5.96211
_cell_length_c     14.70905
_cell_angle_alpha  74.58207
_cell_angle_beta   74.58207
_cell_angle_gamma  58.49950
_cell_volume       424.60794
_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
  N1 N 0.00000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.27333 0.51738 0.15055 1.00000
  Cl2 Cl 0.48262 0.72667 0.34945 1.00000
  Cl3 Cl 0.72667 0.48262 0.84945 1.00000
  Cl4 Cl 0.51738 0.27333 0.65055 1.00000
  O1 O 0.17047 0.51164 0.25041 1.00000
  O2 O 0.48836 0.82953 0.24959 1.00000
  O3 O 0.82953 0.48836 0.74959 1.00000
  O4 O 0.51164 0.17047 0.75041 1.00000
  O5 O 0.18733 0.39127 0.10515 1.00000
  O6 O 0.60873 0.81267 0.39485 1.00000
  O7 O 0.81267 0.60873 0.89485 1.00000
  O8 O 0.39127 0.18733 0.60515 1.00000
  O9 O 0.57639 0.35800 0.13655 1.00000
  O10 O 0.64200 0.42361 0.36345 1.00000
  O11 O 0.42361 0.64200 0.86345 1.00000
  O12 O 0.35800 0.57639 0.63655 1.00000
  O13 O 0.19847 0.78707 0.10134 1.00000
  O14 O 0.21293 0.80153 0.39866 1.00000
  O15 O 0.80153 0.21293 0.89866 1.00000
  O16 O 0.78707 0.19847 0.60134 1.00000
  O17 O 0.11355 0.34119 0.45125 1.00000
  O18 O 0.65881 0.88645 0.04875 1.00000
  O19 O 0.88645 0.65881 0.54875 1.00000
  O20 O 0.34119 0.11355 0.95125 1.00000
  O21 O 0.79505 0.20495 0.25000 1.00000
  O22 O 0.20495 0.79505 0.75000 1.00000
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