MgSi(HO)6

Alexandria ALEX

Alex-ID: agm005229228 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

MgSi(HO)6

Alex-ID

agm005229228

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

198.12

Å³

Cell a

5.2053

Cell b

5.1653

Cell c

7.3687

α angle

89.93

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgSi(HO)6

2.00 · 7.1%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0626

eV/atom

Formation energy

-1.9900

eV/atom

Corrected total energy

-168.1292

Raw total energy

-159.7018

Electronic Structure

Indirect band gap

5.5149

Direct band gap

5.6089

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC6D6_52_spg4

Decomposition

Mg3Si4(HO6)2 Mg3Si2H4O9 H2O

Computed at

2023-05-11 07:12:38.749934

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: agm005229228).

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 agm005229228
data_agm005229228
_cell_length_a     5.20528
_cell_length_b     5.16525
_cell_length_c     7.36867
_cell_angle_alpha  89.93320
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.11829
_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 0.99178 0.75299 0.25111 1.00000
  Mg2 Mg 0.49178 0.24701 0.74889 1.00000
  Si1 Si 0.49225 0.25171 0.24965 1.00000
  Si2 Si 0.99225 0.74829 0.75035 1.00000
  H1 H 0.70007 0.45912 0.48939 1.00000
  H2 H 0.20007 0.54088 0.51061 1.00000
  H3 H 0.79747 0.96448 0.98501 1.00000
  H4 H 0.29747 0.03552 0.01499 1.00000
  H5 H 0.95701 0.30297 0.77365 1.00000
  H6 H 0.45701 0.69703 0.22635 1.00000
  H7 H 0.54548 0.77214 0.73152 1.00000
  H8 H 0.04548 0.22786 0.26848 1.00000
  H9 H 0.64590 0.93226 0.44784 1.00000
  H10 H 0.14590 0.06774 0.55216 1.00000
  H11 H 0.80909 0.40959 0.05078 1.00000
  H12 H 0.30909 0.59041 0.94922 1.00000
  O1 O 0.53422 0.36793 0.47900 1.00000
  O2 O 0.03422 0.63207 0.52100 1.00000
  O3 O 0.96032 0.86739 0.97936 1.00000
  O4 O 0.46032 0.13261 0.02064 1.00000
  O5 O 0.68861 0.88799 0.69026 1.00000
  O6 O 0.18861 0.11201 0.30974 1.00000
  O7 O 0.83328 0.44088 0.81141 1.00000
  O8 O 0.33328 0.55912 0.18859 1.00000
  O9 O 0.64911 0.94838 0.31316 1.00000
  O10 O 0.14911 0.05162 0.68684 1.00000
  O11 O 0.79440 0.39994 0.18602 1.00000
  O12 O 0.29440 0.60006 0.81398 1.00000

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