Mg(IO5)2

Alexandria ALEX

Alex-ID: agm005277620 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Mg(IO5)2

Alex-ID

agm005277620

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

389.96

Å³

Cell a

5.2309

Cell b

8.5853

Cell c

8.6840

α angle

90.70

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(IO5)2

2.00 · 7.7%

4.00 · 15.4%

20.00 · 76.9%

Energy & Stability

Energy above hull

0.6522

eV/atom

Formation energy

-0.3820

eV/atom

Corrected total energy

-118.4863

Raw total energy

-104.4405

Electronic Structure

Indirect band gap

0.4741

Direct band gap

0.4918

DOS at Fermi level

-0.2891

Total magnetisation

15.9412

μB

Additional Information

Prototype ID

AB2C10_172_spg14

Decomposition

MgO8 Mg(IO3)2 I2O5

Computed at

2023-05-10 18:14:42.559294

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: agm005277620).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005277620
data_agm005277620
_cell_length_a     5.23085
_cell_length_b     8.58530
_cell_length_c     8.68401
_cell_angle_alpha  90.70215
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.95577
_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 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  I1 I 0.68509 0.06704 0.82431 1.00000
  I2 I 0.18509 0.43296 0.17569 1.00000
  I3 I 0.31491 0.93296 0.17569 1.00000
  I4 I 0.81491 0.56704 0.82431 1.00000
  O1 O 0.64518 0.00939 0.14042 1.00000
  O2 O 0.14518 0.49061 0.85958 1.00000
  O3 O 0.35482 0.99061 0.85958 1.00000
  O4 O 0.85482 0.50939 0.14042 1.00000
  O5 O 0.60761 0.27746 0.83828 1.00000
  O6 O 0.10761 0.22254 0.16172 1.00000
  O7 O 0.39239 0.72254 0.16172 1.00000
  O8 O 0.89239 0.77746 0.83828 1.00000
  O9 O 0.66891 0.03018 0.61570 1.00000
  O10 O 0.16891 0.46982 0.38430 1.00000
  O11 O 0.33109 0.96982 0.38430 1.00000
  O12 O 0.83109 0.53018 0.61570 1.00000
  O13 O 0.90902 0.86441 0.30200 1.00000
  O14 O 0.40902 0.63559 0.69800 1.00000
  O15 O 0.09098 0.13559 0.69800 1.00000
  O16 O 0.59098 0.36441 0.30200 1.00000
  O17 O 0.82139 0.17617 0.33876 1.00000
  O18 O 0.32139 0.32383 0.66124 1.00000
  O19 O 0.17861 0.82383 0.66124 1.00000
  O20 O 0.67861 0.67617 0.33876 1.00000

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