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MgSi(OF)6

Alexandria ALEX

Alex-ID: agm005288676 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
MgSi(OF)6
Alex-ID
agm005288676
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
414.30
ų
Cell a
10.9763
Å
Cell b
7.1175
Å
Cell c
7.1395
Å
α angle
47.97
°
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
0.1238
eV/atom
Formation energy
-2.1063
eV/atom
Corrected total energy
-149.5559
eV
Raw total energy
-141.1284
eV

Electronic Structure

Indirect band gap
1.4925
eV
Direct band gap
1.5088
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D6_57_spg14

Decomposition

MgSi(OF)6

Computed at

2023-05-12 08:53:54.306691

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: agm005288676).

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 agm005288676
data_agm005288676
_cell_length_a     10.97627
_cell_length_b     7.11751
_cell_length_c     7.13947
_cell_angle_alpha  47.96910
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.29662
_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 0.69250 0.02481 0.57309 1.00000
  O2 O 0.19250 0.97519 0.92691 1.00000
  O3 O 0.30750 0.97519 0.42691 1.00000
  O4 O 0.80750 0.02481 0.07309 1.00000
  O5 O 0.23345 0.13084 0.41211 1.00000
  O6 O 0.73345 0.86916 0.08789 1.00000
  O7 O 0.76655 0.86916 0.58789 1.00000
  O8 O 0.26655 0.13084 0.91211 1.00000
  O9 O 0.63913 0.80297 0.21725 1.00000
  O10 O 0.13913 0.19703 0.28275 1.00000
  O11 O 0.36087 0.19703 0.78275 1.00000
  O12 O 0.86087 0.80297 0.71725 1.00000
  F1 F 0.35119 0.49049 0.96632 1.00000
  F2 F 0.85119 0.50951 0.53368 1.00000
  F3 F 0.64881 0.50951 0.03368 1.00000
  F4 F 0.14881 0.49049 0.46632 1.00000
  F5 F 0.51505 0.18586 0.13221 1.00000
  F6 F 0.01505 0.81414 0.36779 1.00000
  F7 F 0.48495 0.81414 0.86779 1.00000
  F8 F 0.98495 0.18586 0.63221 1.00000
  F9 F 0.47732 0.36700 0.31226 1.00000
  F10 F 0.97732 0.63300 0.18774 1.00000
  F11 F 0.52268 0.63300 0.68774 1.00000
  F12 F 0.02268 0.36700 0.81226 1.00000
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