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MgN(ClO2)3

Alexandria ALEX

Alex-ID: agm005248700 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
MgN(ClO2)3
Alex-ID
agm005248700
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
342.93
ų
Cell a
5.6902
Å
Cell b
5.6902
Å
Cell c
10.7871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
79.06
°

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
0.8465
eV/atom
Formation energy
-0.3304
eV/atom
Corrected total energy
-93.3839
eV
Raw total energy
-84.9564
eV

Electronic Structure

Indirect band gap
0.0487
eV
Direct band gap
0.0503
eV
DOS at Fermi level
3.7041
Total magnetisation
3.9256
μB

Additional Information

Prototype ID

ABC3D6_177_spg63

Decomposition

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

Computed at

2024-10-06 12:01:46

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: agm005248700).

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 agm005248700
data_agm005248700
_cell_length_a     5.69022
_cell_length_b     5.69022
_cell_length_c     10.78708
_cell_angle_alpha  89.99873
_cell_angle_beta   89.99873
_cell_angle_gamma  79.06339
_cell_volume       342.92715
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  N1 N 0.04847 0.95153 0.25000 1.00000
  N2 N 0.95153 0.04847 0.75000 1.00000
  Cl1 Cl 0.78173 0.65631 0.25013 1.00000
  Cl2 Cl 0.34369 0.21827 0.24987 1.00000
  Cl3 Cl 0.21827 0.34369 0.74987 1.00000
  Cl4 Cl 0.65631 0.78173 0.75013 1.00000
  Cl5 Cl 0.00000 0.00000 0.50000 1.00000
  Cl6 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.62880 0.72211 0.13459 1.00000
  O2 O 0.27789 0.37120 0.36541 1.00000
  O3 O 0.37120 0.27789 0.86541 1.00000
  O4 O 0.72211 0.62880 0.63459 1.00000
  O5 O 0.63015 0.72220 0.36609 1.00000
  O6 O 0.27780 0.36985 0.13391 1.00000
  O7 O 0.36985 0.27780 0.63391 1.00000
  O8 O 0.72220 0.63015 0.86609 1.00000
  O9 O 0.22553 0.77424 0.96384 1.00000
  O10 O 0.22576 0.77447 0.53616 1.00000
  O11 O 0.77447 0.22576 0.03616 1.00000
  O12 O 0.77424 0.22553 0.46384 1.00000
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