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Mg2ClO3

Alexandria ALEX

Alex-ID: agm005248989 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Mg2ClO3
Alex-ID
agm005248989
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
426.57
ų
Cell a
6.2993
Å
Cell b
8.2961
Å
Cell c
8.1625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ClO3
Mg
8.00 · 33.3%
Cl
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.4120
eV/atom
Formation energy
-1.8407
eV/atom
Corrected total energy
-121.4486
eV
Raw total energy
-113.0211
eV

Electronic Structure

Indirect band gap
0.0715
eV
Direct band gap
0.1226
eV
DOS at Fermi level
10.5370
Total magnetisation
4.0741
μB

Additional Information

Prototype ID

AB2C3_4491_spg62

Decomposition

Mg(ClO3)2 MgCl2O MgO

Computed at

2023-05-09 23:56:04.260958

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: agm005248989).

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 agm005248989
data_agm005248989
_cell_length_a     6.29927
_cell_length_b     8.29611
_cell_length_c     8.16248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.56690
_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 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.00000 0.00000 0.00000 1.00000
  Mg5 Mg 0.75000 0.27980 0.26608 1.00000
  Mg6 Mg 0.75000 0.77980 0.23392 1.00000
  Mg7 Mg 0.25000 0.72020 0.73392 1.00000
  Mg8 Mg 0.25000 0.22020 0.76608 1.00000
  Cl1 Cl 0.25000 0.25510 0.46223 1.00000
  Cl2 Cl 0.25000 0.75510 0.03777 1.00000
  Cl3 Cl 0.75000 0.74490 0.53777 1.00000
  Cl4 Cl 0.75000 0.24490 0.96223 1.00000
  O1 O 0.75000 0.36555 0.48584 1.00000
  O2 O 0.75000 0.86555 0.01416 1.00000
  O3 O 0.25000 0.63445 0.51416 1.00000
  O4 O 0.25000 0.13445 0.98584 1.00000
  O5 O 0.86088 0.03700 0.28052 1.00000
  O6 O 0.63912 0.53700 0.21948 1.00000
  O7 O 0.36088 0.96300 0.71948 1.00000
  O8 O 0.13912 0.46300 0.78052 1.00000
  O9 O 0.13912 0.96300 0.71948 1.00000
  O10 O 0.36088 0.46300 0.78052 1.00000
  O11 O 0.63912 0.03700 0.28052 1.00000
  O12 O 0.86088 0.53700 0.21948 1.00000
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