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MgH7O2

Alexandria ALEX

Alex-ID: agm006194366 · Space group: C2/m (#12)

Basic Information

Formula
MgH7O2
Alex-ID
agm006194366
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.60
ų
Cell a
3.1975
Å
Cell b
18.8527
Å
Cell c
5.5370
Å
α angle
47.49
°
β angle
150.07
°
γ angle
139.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH7O2
H
7.00 · 70.0%
Mg
1.00 · 10.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.8728
eV/atom
Corrected total energy
-42.9169
eV
Raw total energy
-41.5123
eV

Electronic Structure

Indirect band gap
1.1477
eV
Direct band gap
1.1477
eV
DOS at Fermi level
-0.0037
Total magnetisation
1.0005
μB

Additional Information

Prototype ID

AB2C7_1511_spg2

Decomposition

H4O H2 MgO

Computed at

2023-11-26 01:38:35

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: agm006194366).

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 agm006194366
data_agm006194366
_cell_length_a     3.19755
_cell_length_b     18.85266
_cell_length_c     5.53698
_cell_angle_alpha  47.48925
_cell_angle_beta   150.06731
_cell_angle_gamma  139.70514
_cell_volume       107.59989
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.57099 0.66014 0.40461 1.00000
  H3 H 0.68948 0.16431 0.30048 1.00000
  H4 H 0.31052 0.83569 0.69952 1.00000
  H5 H 0.83069 0.72190 0.38908 1.00000
  H6 H 0.16931 0.27810 0.61092 1.00000
  H7 H 0.42901 0.33986 0.59539 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  O1 O 0.64418 0.91507 0.68435 1.00000
  O2 O 0.35582 0.08493 0.31565 1.00000
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