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Mn4SiO6

Alexandria ALEX

Alex-ID: agm006106367 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Mn4SiO6
Alex-ID
agm006106367
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
297.65
ų
Cell a
5.8303
Å
Cell b
5.9797
Å
Cell c
10.2795
Å
α angle
75.86
°
β angle
73.53
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4SiO6
Mn
8.00 · 36.4%
Si
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-2.2955
eV/atom
Corrected total energy
-194.2017
eV
Raw total energy
-172.3274
eV

Electronic Structure

Indirect band gap
0.9179
eV
Direct band gap
0.9179
eV
DOS at Fermi level
-0.0236
Total magnetisation
40.0000
μB

Additional Information

Prototype ID

AB4C6_273_spg9

Decomposition

Mn2SiO4 MnO

Computed at

2023-10-07 08:13:29

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: agm006106367).

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 agm006106367
data_agm006106367
_cell_length_a     5.83031
_cell_length_b     5.97966
_cell_length_c     10.27948
_cell_angle_alpha  75.86490
_cell_angle_beta   73.52542
_cell_angle_gamma  60.82284
_cell_volume       297.64586
_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 0.30188 0.96673 0.65805 1.00000
  Mn2 Mn 0.07334 0.46673 0.15805 1.00000
  Mn3 Mn 0.76674 0.22529 0.46311 1.00000
  Mn4 Mn 0.54487 0.72529 0.96311 1.00000
  Mn5 Mn 0.95283 0.66469 0.64161 1.00000
  Mn6 Mn 0.74087 0.16469 0.14161 1.00000
  Mn7 Mn 0.67503 0.25499 0.79940 1.00000
  Mn8 Mn 0.27058 0.75499 0.29940 1.00000
  Si1 Si 0.68546 0.78130 0.39799 1.00000
  Si2 Si 0.13524 0.28130 0.89799 1.00000
  O1 O 0.40406 0.52944 0.14093 1.00000
  O2 O 0.92557 0.02944 0.64093 1.00000
  O3 O 0.50435 0.62098 0.45615 1.00000
  O4 O 0.41852 0.12098 0.95615 1.00000
  O5 O 0.52489 0.05045 0.46737 1.00000
  O6 O 0.95729 0.55045 0.96737 1.00000
  O7 O 0.95709 0.12015 0.93702 1.00000
  O8 O 0.98574 0.62015 0.43702 1.00000
  O9 O 0.99580 0.15211 0.26298 1.00000
  O10 O 0.58910 0.65211 0.76298 1.00000
  O11 O 0.22872 0.32008 0.72958 1.00000
  O12 O 0.72163 0.82008 0.22958 1.00000
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