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MgSi(OF)6

Alexandria ALEX

Alex-ID: agm005236744 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
MgSi(OF)6
Alex-ID
agm005236744
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
426.57
ų
Cell a
13.1918
Å
Cell b
5.7055
Å
Cell c
7.4363
Å
α angle
49.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSi(OF)6
Mg
2.00 · 7.1%
Si
2.00 · 7.1%
O
12.00 · 42.9%
F
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2301
eV/atom
Corrected total energy
-153.0227
eV
Raw total energy
-144.5952
eV

Electronic Structure

Indirect band gap
0.1290
eV
Direct band gap
0.1290
eV
DOS at Fermi level
7.2696
Total magnetisation
11.8306
μB

Additional Information

Prototype ID

ABC6D6_56_spg14

Decomposition

MgSi(OF)6

Computed at

2023-05-12 10:33:36.032106

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: agm005236744).

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 agm005236744
data_agm005236744
_cell_length_a     13.19176
_cell_length_b     5.70553
_cell_length_c     7.43625
_cell_angle_alpha  49.65387
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.57104
_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 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  O1 O 0.52815 0.39119 0.53663 1.00000
  O2 O 0.02815 0.60881 0.96337 1.00000
  O3 O 0.47185 0.60881 0.46337 1.00000
  O4 O 0.97185 0.39119 0.03663 1.00000
  O5 O 0.24006 0.97157 0.48044 1.00000
  O6 O 0.74006 0.02843 0.01956 1.00000
  O7 O 0.75994 0.02843 0.51956 1.00000
  O8 O 0.25994 0.97157 0.98044 1.00000
  O9 O 0.70658 0.20566 0.81741 1.00000
  O10 O 0.20658 0.79434 0.68259 1.00000
  O11 O 0.29342 0.79434 0.18259 1.00000
  O12 O 0.79342 0.20566 0.31741 1.00000
  F1 F 0.45462 0.27961 0.94858 1.00000
  F2 F 0.95462 0.72039 0.55142 1.00000
  F3 F 0.54538 0.72039 0.05142 1.00000
  F4 F 0.04538 0.27961 0.44858 1.00000
  F5 F 0.58299 0.20261 0.21506 1.00000
  F6 F 0.08299 0.79739 0.28494 1.00000
  F7 F 0.41701 0.79739 0.78494 1.00000
  F8 F 0.91701 0.20261 0.71506 1.00000
  F9 F 0.58554 0.66989 0.76221 1.00000
  F10 F 0.08554 0.33011 0.73779 1.00000
  F11 F 0.41446 0.33011 0.23779 1.00000
  F12 F 0.91446 0.66989 0.26221 1.00000
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