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Mn(IO3)2

Alexandria ALEX

Alex-ID: agm003499415 · Space group: C2/c (#15)

Basic Information

Formula
Mn(IO3)2
Alex-ID
agm003499415
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
284.87
ų
Cell a
5.9416
Å
Cell b
7.0677
Å
Cell c
7.0677
Å
α angle
99.77
°
β angle
81.60
°
γ angle
81.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(IO3)2
Mn
2.00 · 11.1%
I
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-1.0797
eV/atom
Corrected total energy
-103.4734
eV
Raw total energy
-91.6842
eV

Electronic Structure

Indirect band gap
2.4241
eV
Direct band gap
2.5144
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C6_856_spg15

Decomposition

Mn(IO3)2

Computed at

2022-03-10 10:53:34.907609

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: agm003499415).

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 agm003499415
data_agm003499415
_cell_length_a     5.94165
_cell_length_b     7.06768
_cell_length_c     7.06768
_cell_angle_alpha  99.77207
_cell_angle_beta   81.59673
_cell_angle_gamma  81.59673
_cell_volume       284.86868
_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 0.25000 0.08253 0.91747 1.00000
  Mn2 Mn 0.75000 0.91747 0.08253 1.00000
  I1 I 0.29375 0.55902 0.80404 1.00000
  I2 I 0.20625 0.19596 0.44098 1.00000
  I3 I 0.70625 0.44098 0.19596 1.00000
  I4 I 0.79375 0.80404 0.55902 1.00000
  O1 O 0.54440 0.69824 0.49121 1.00000
  O2 O 0.95560 0.50879 0.30176 1.00000
  O3 O 0.45560 0.30176 0.50879 1.00000
  O4 O 0.04440 0.49121 0.69824 1.00000
  O5 O 0.81084 0.96737 0.38261 1.00000
  O6 O 0.68916 0.61739 0.03263 1.00000
  O7 O 0.18916 0.03263 0.61739 1.00000
  O8 O 0.31084 0.38261 0.96737 1.00000
  O9 O 0.12502 0.80072 0.94949 1.00000
  O10 O 0.37498 0.05051 0.19928 1.00000
  O11 O 0.87498 0.19928 0.05051 1.00000
  O12 O 0.62502 0.94949 0.80072 1.00000
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