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MnClO3

Alexandria ALEX

Alex-ID: agm005505344 · Space group: Cmc2_1 (#36)

Basic Information

Formula
MnClO3
Alex-ID
agm005505344
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
214.01
ų
Cell a
6.5240
Å
Cell b
6.5240
Å
Cell c
5.3224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnClO3
Mn
2.00 · 20.0%
Cl
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4680
eV/atom
Formation energy
-0.8379
eV/atom
Corrected total energy
-58.9751
eV
Raw total energy
-51.3997
eV

Electronic Structure

Indirect band gap
1.9864
eV
Direct band gap
2.0150
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1920
μB

Additional Information

Prototype ID

ABC3_6754_spg36

Decomposition

ClO2 MnO2 Cl2O

Computed at

2023-03-20 12:12:23.611511

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: agm005505344).

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 agm005505344
data_agm005505344
_cell_length_a     6.52403
_cell_length_b     6.52403
_cell_length_c     5.32239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.13932
_cell_volume       214.01460
_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
  Mn1 Mn 0.17908 0.82092 0.40776 1.00000
  Mn2 Mn 0.82092 0.17908 0.90776 1.00000
  Cl1 Cl 0.36662 0.63338 0.28770 1.00000
  Cl2 Cl 0.63338 0.36662 0.78770 1.00000
  O1 O 0.28441 0.06009 0.30227 1.00000
  O2 O 0.93991 0.71559 0.30227 1.00000
  O3 O 0.71559 0.93991 0.80227 1.00000
  O4 O 0.17714 0.82286 0.70594 1.00000
  O5 O 0.06009 0.28441 0.80227 1.00000
  O6 O 0.82286 0.17714 0.20594 1.00000
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