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Mn3SiO6

Alexandria ALEX

Alex-ID: agm005994192 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Mn3SiO6
Alex-ID
agm005994192
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
225.98
ų
Cell a
4.9451
Å
Cell b
6.9031
Å
Cell c
6.9031
Å
α angle
106.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3SiO6
Mn
6.00 · 30.0%
Si
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-2.2971
eV/atom
Corrected total energy
-171.3041
eV
Raw total energy
-152.7915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1000
eV
DOS at Fermi level
2.4129
Total magnetisation
26.0000
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

Mn7SiO12 Mn2SiO4 SiO2

Computed at

2023-09-19 14:01:43

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: agm005994192).

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 agm005994192
data_agm005994192
_cell_length_a     4.94512
_cell_length_b     6.90305
_cell_length_c     6.90306
_cell_angle_alpha  106.46672
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.98063
_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
  Mn1 Mn 0.47073 0.91078 0.70597 1.00000
  Mn2 Mn 0.97073 0.70597 0.91078 1.00000
  Mn3 Mn 0.41390 0.41246 0.58754 1.00000
  Mn4 Mn 0.91390 0.58754 0.41246 1.00000
  Mn5 Mn 0.97073 0.08922 0.29403 1.00000
  Mn6 Mn 0.47073 0.29403 0.08922 1.00000
  Si1 Si 0.02625 0.20655 0.79345 1.00000
  Si2 Si 0.52625 0.79345 0.20655 1.00000
  O1 O 0.20102 0.70426 0.63719 1.00000
  O2 O 0.70102 0.63719 0.70426 1.00000
  O3 O 0.14977 0.43579 0.87275 1.00000
  O4 O 0.64977 0.87275 0.43579 1.00000
  O5 O 0.20289 0.07693 0.92307 1.00000
  O6 O 0.69929 0.17870 0.82130 1.00000
  O7 O 0.19929 0.82130 0.17870 1.00000
  O8 O 0.70289 0.92307 0.07693 1.00000
  O9 O 0.14977 0.12725 0.56421 1.00000
  O10 O 0.64977 0.56421 0.12725 1.00000
  O11 O 0.20102 0.36281 0.29574 1.00000
  O12 O 0.70102 0.29574 0.36281 1.00000
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