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HEAS Data Platform · Materials Science Database

Mg3Si2O9

Alexandria ALEX

Alex-ID: agm006226643 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Mg3Si2O9
Alex-ID
agm006226643
Elements
3
Sites
56
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
747.72
ų
Cell a
5.3796
Å
Cell b
5.3796
Å
Cell c
29.1681
Å
α angle
87.90
°
β angle
87.90
°
γ angle
117.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Si2O9
Mg
12.00 · 21.4%
Si
8.00 · 14.3%
O
36.00 · 64.3%

Energy & Stability

Energy above hull
0.3557
eV/atom
Formation energy
-2.4662
eV/atom
Corrected total energy
-379.1229
eV
Raw total energy
-353.8405
eV

Electronic Structure

Indirect band gap
0.0936
eV
Direct band gap
0.1877
eV
DOS at Fermi level
14.3857
Total magnetisation
16.0190
μB

Additional Information

Prototype ID

A2B3C9_75_spg15

Decomposition

Si6O13 MgO8 Mg2SiO4

Computed at

2024-10-21 21:06:06

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: agm006226643).

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 agm006226643
data_agm006226643
_cell_length_a     5.37965
_cell_length_b     5.37965
_cell_length_c     29.16811
_cell_angle_alpha  87.89810
_cell_angle_beta   87.89810
_cell_angle_gamma  117.37802
_cell_volume       747.72302
_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 0.91658 0.08342 0.25000 1.00000
  Mg2 Mg 0.08342 0.91658 0.75000 1.00000
  Mg3 Mg 0.67765 0.85230 0.00018 1.00000
  Mg4 Mg 0.32235 0.14770 0.99982 1.00000
  Mg5 Mg 0.14770 0.32235 0.49982 1.00000
  Mg6 Mg 0.85230 0.67765 0.50018 1.00000
  Mg7 Mg 0.58356 0.41644 0.25000 1.00000
  Mg8 Mg 0.41644 0.58356 0.75000 1.00000
  Mg9 Mg 0.24961 0.75039 0.25000 1.00000
  Mg10 Mg 0.75039 0.24961 0.75000 1.00000
  Mg11 Mg 0.50000 0.00000 0.50000 1.00000
  Mg12 Mg 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.63812 0.13718 0.09514 1.00000
  Si2 Si 0.36188 0.86282 0.90486 1.00000
  Si3 Si 0.86282 0.36188 0.40486 1.00000
  Si4 Si 0.13718 0.63812 0.59514 1.00000
  Si5 Si 0.80022 0.97710 0.59511 1.00000
  Si6 Si 0.19978 0.02290 0.40489 1.00000
  Si7 Si 0.02290 0.19978 0.90489 1.00000
  Si8 Si 0.97710 0.80022 0.09511 1.00000
  O1 O 0.34623 0.49611 0.02831 1.00000
  O2 O 0.65377 0.50389 0.97169 1.00000
  O3 O 0.50389 0.65377 0.47169 1.00000
  O4 O 0.49611 0.34623 0.52831 1.00000
  O5 O 0.82363 0.99886 0.53850 1.00000
  O6 O 0.17637 0.00114 0.46150 1.00000
  O7 O 0.00114 0.17637 0.96150 1.00000
  O8 O 0.99886 0.82363 0.03850 1.00000
  O9 O 0.53763 0.19755 0.38783 1.00000
  O10 O 0.46237 0.80245 0.61217 1.00000
  O11 O 0.80245 0.46237 0.11217 1.00000
  O12 O 0.19755 0.53763 0.88783 1.00000
  O13 O 0.30110 0.96352 0.11276 1.00000
  O14 O 0.69890 0.03648 0.88724 1.00000
  O15 O 0.03648 0.69890 0.38724 1.00000
  O16 O 0.96352 0.30110 0.61276 1.00000
  O17 O 0.61849 0.78531 0.21988 1.00000
  O18 O 0.38151 0.21469 0.78012 1.00000
  O19 O 0.21469 0.38151 0.28012 1.00000
  O20 O 0.78531 0.61849 0.71988 1.00000
  O21 O 0.28591 0.11928 0.21960 1.00000
  O22 O 0.71409 0.88072 0.78040 1.00000
  O23 O 0.88072 0.71409 0.28040 1.00000
  O24 O 0.11928 0.28591 0.71960 1.00000
  O25 O 0.54726 0.04757 0.28040 1.00000
  O26 O 0.45274 0.95243 0.71960 1.00000
  O27 O 0.95243 0.45274 0.21960 1.00000
  O28 O 0.04757 0.54726 0.78040 1.00000
  O29 O 0.80010 0.96105 0.11407 1.00000
  O30 O 0.19990 0.03895 0.88593 1.00000
  O31 O 0.03895 0.19990 0.38593 1.00000
  O32 O 0.96105 0.80010 0.61407 1.00000
  O33 O 0.66013 0.15386 0.03856 1.00000
  O34 O 0.33987 0.84614 0.96144 1.00000
  O35 O 0.84614 0.33987 0.46144 1.00000
  O36 O 0.15386 0.66013 0.53856 1.00000
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