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MgN(ClO2)3

Alexandria ALEX

Alex-ID: agm005281956 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
MgN(ClO2)3
Alex-ID
agm005281956
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
480.95
ų
Cell a
6.9053
Å
Cell b
6.9053
Å
Cell c
15.4032
Å
α angle
84.79
°
β angle
84.79
°
γ angle
41.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgN(ClO2)3
Mg
2.00 · 9.1%
N
2.00 · 9.1%
Cl
6.00 · 27.3%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.5073
eV/atom
Formation energy
-0.6696
eV/atom
Corrected total energy
-100.8467
eV
Raw total energy
-92.4193
eV

Electronic Structure

Indirect band gap
0.5514
eV
Direct band gap
0.5574
eV
DOS at Fermi level
-1.3172
Total magnetisation
8.0661
μB

Additional Information

Prototype ID

ABC3D6_61_spg15

Decomposition

MgCl2O Mg(ClO3)2 Mg(NO3)2 Cl2O

Computed at

2023-05-09 08:07:16.600646

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: agm005281956).

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 agm005281956
data_agm005281956
_cell_length_a     6.90532
_cell_length_b     6.90532
_cell_length_c     15.40321
_cell_angle_alpha  84.79089
_cell_angle_beta   84.79089
_cell_angle_gamma  41.14179
_cell_volume       480.95365
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  N1 N 0.36298 0.63702 0.75000 1.00000
  N2 N 0.63702 0.36298 0.25000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
  Cl3 Cl 0.08884 0.73440 0.70205 1.00000
  Cl4 Cl 0.26560 0.91116 0.79795 1.00000
  Cl5 Cl 0.91116 0.26560 0.29795 1.00000
  Cl6 Cl 0.73440 0.08884 0.20205 1.00000
  O1 O 0.11221 0.29480 0.61604 1.00000
  O2 O 0.70520 0.88779 0.88396 1.00000
  O3 O 0.88779 0.70520 0.38396 1.00000
  O4 O 0.29480 0.11221 0.11604 1.00000
  O5 O 0.18055 0.17890 0.54590 1.00000
  O6 O 0.82110 0.81945 0.95410 1.00000
  O7 O 0.81945 0.82110 0.45410 1.00000
  O8 O 0.17890 0.18055 0.04590 1.00000
  O9 O 0.09315 0.01834 0.37491 1.00000
  O10 O 0.98166 0.90685 0.12509 1.00000
  O11 O 0.90685 0.98166 0.62509 1.00000
  O12 O 0.01834 0.09315 0.87491 1.00000
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