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Na2Mn(SiO3)2

Alexandria ALEX

Alex-ID: agm010700919 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
Na2Mn(SiO3)2
Alex-ID
agm010700919
Elements
4
Sites
22
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
304.53
ų
Cell a
11.6626
Å
Cell b
11.5902
Å
Cell c
5.2629
Å
α angle
77.69
°
β angle
76.15
°
γ angle
26.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mn(SiO3)2
Na
4.00 · 18.2%
Mn
2.00 · 9.1%
Si
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-2.7491
eV/atom
Corrected total energy
-165.2857
eV
Raw total energy
-153.4965
eV

Electronic Structure

Indirect band gap
2.9394
eV
Direct band gap
3.3231
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D6_976_spg43

Decomposition

Na2Mn3Si3O10 Na4Mn2Si3O10 Na2Si2O5

Computed at

2024-07-31 08:17:44.224447

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: agm010700919).

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 agm010700919
data_agm010700919
_cell_length_a     11.66256
_cell_length_b     11.59019
_cell_length_c     5.26293
_cell_angle_alpha  77.68724
_cell_angle_beta   76.15228
_cell_angle_gamma  26.16049
_cell_volume       304.52774
_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
  Na1 Na 0.16038 0.68327 0.85850 1.00000
  Na2 Na 0.85850 0.29785 0.16038 1.00000
  Na3 Na 0.56673 0.08962 0.95215 1.00000
  Na4 Na 0.95215 0.39150 0.56673 1.00000
  Mn1 Mn 0.73730 0.26270 0.73730 1.00000
  Mn2 Mn 0.98730 0.51270 0.98730 1.00000
  Si1 Si 0.58800 0.24272 0.34112 1.00000
  Si2 Si 0.34112 0.82816 0.58800 1.00000
  Si3 Si 0.00728 0.66200 0.42184 1.00000
  Si4 Si 0.42184 0.90888 0.00728 1.00000
  O1 O 0.66081 0.30066 0.13702 1.00000
  O2 O 0.13702 0.90152 0.66081 1.00000
  O3 O 0.94934 0.58919 0.34848 1.00000
  O4 O 0.34848 0.11298 0.94934 1.00000
  O5 O 0.80655 0.94453 0.27321 1.00000
  O6 O 0.27321 0.97571 0.80655 1.00000
  O7 O 0.30547 0.44345 0.27429 1.00000
  O8 O 0.27429 0.97679 0.30547 1.00000
  O9 O 0.57006 0.26734 0.64623 1.00000
  O10 O 0.64623 0.51638 0.57006 1.00000
  O11 O 0.98266 0.67994 0.73362 1.00000
  O12 O 0.73362 0.60377 0.98266 1.00000
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