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Mg3(HO3)2

Alexandria ALEX

Alex-ID: agm005508597 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(HO3)2
Alex-ID
agm005508597
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.32
ų
Cell a
5.6385
Å
Cell b
5.6385
Å
Cell c
8.4690
Å
α angle
76.28
°
β angle
76.28
°
γ angle
32.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(HO3)2
Mg
3.00 · 27.3%
H
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2701
eV/atom
Formation energy
-1.8559
eV/atom
Corrected total energy
-61.4277
eV
Raw total energy
-57.2140
eV

Electronic Structure

Indirect band gap
2.2142
eV
Direct band gap
2.2289
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_193_spg12

Decomposition

Mg(HO)2 MgO8 MgO

Computed at

2023-03-15 10:38:46.195730

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: agm005508597).

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 agm005508597
data_agm005508597
_cell_length_a     5.63850
_cell_length_b     5.63850
_cell_length_c     8.46905
_cell_angle_alpha  76.28082
_cell_angle_beta   76.28082
_cell_angle_gamma  32.53623
_cell_volume       140.32452
_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 0.64847 0.64847 0.12371 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.35153 0.35153 0.87629 1.00000
  H1 H 0.10054 0.10054 0.88645 1.00000
  H2 H 0.89946 0.89946 0.11355 1.00000
  O1 O 0.84456 0.84456 0.03721 1.00000
  O2 O 0.15544 0.15544 0.96279 1.00000
  O3 O 0.13040 0.13040 0.29389 1.00000
  O4 O 0.01211 0.01211 0.72170 1.00000
  O5 O 0.86960 0.86960 0.70611 1.00000
  O6 O 0.98789 0.98789 0.27830 1.00000
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