Na2CaMn3(SiO3)6

Alexandria ALEX

Alex-ID: agm003239253 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2CaMn3(SiO3)6

Alex-ID

agm003239253

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

358.53

Å³

Cell a

6.6272

Cell b

7.2474

Cell c

7.5835

α angle

99.56

β angle

93.44

γ angle

89.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2CaMn3(SiO3)6

2.00 · 6.7%

1.00 · 3.3%

3.00 · 10.0%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0527

eV/atom

Formation energy

-2.8588

eV/atom

Corrected total energy

-239.6979

Raw total energy

-222.0141

Electronic Structure

Indirect band gap

0.4175

Direct band gap

0.6123

DOS at Fermi level

0.6902

Total magnetisation

13.0000

μB

Additional Information

Prototype ID

AB2C3D6E18_5_spg1

Decomposition

Mn7SiO12 Na2Mn(Si2O5)2 CaSiO3 Na2Si2O5 SiO2

Computed at

2021-12-16 02:46:20.676497

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: agm003239253).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003239253
data_agm003239253
_cell_length_a     6.62721
_cell_length_b     7.24738
_cell_length_c     7.58350
_cell_angle_alpha  99.55813
_cell_angle_beta   93.43848
_cell_angle_gamma  89.14735
_cell_volume       358.52752
_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 0.12240 0.23381 0.91892 1.00000
  Na2 Na 0.87573 0.76190 0.08297 1.00000
  Ca1 Ca 0.64612 0.09613 0.35731 1.00000
  Mn1 Mn 0.36580 0.44245 0.66205 1.00000
  Mn2 Mn 0.62917 0.56944 0.34237 1.00000
  Mn3 Mn 0.34876 0.93076 0.65275 1.00000
  Si1 Si 0.15950 0.08775 0.28909 1.00000
  Si2 Si 0.84117 0.90512 0.72931 1.00000
  Si3 Si 0.14386 0.52742 0.28450 1.00000
  Si4 Si 0.85681 0.47221 0.70229 1.00000
  Si5 Si 0.35631 0.75923 0.04436 1.00000
  Si6 Si 0.64189 0.24074 0.95062 1.00000
  O1 O 0.15082 0.29902 0.23321 1.00000
  O2 O 0.86236 0.69619 0.78080 1.00000
  O3 O 0.43877 0.21824 0.81677 1.00000
  O4 O 0.56342 0.74066 0.17013 1.00000
  O5 O 0.26652 0.97195 0.10597 1.00000
  O6 O 0.77532 0.04016 0.91874 1.00000
  O7 O 0.19305 0.60257 0.09142 1.00000
  O8 O 0.79292 0.39228 0.88347 1.00000
  O9 O 0.94608 0.00233 0.30339 1.00000
  O10 O 0.06485 0.97189 0.69141 1.00000
  O11 O 0.38193 0.73513 0.82642 1.00000
  O12 O 0.60936 0.30634 0.16089 1.00000
  O13 O 0.92141 0.60276 0.33737 1.00000
  O14 O 0.06983 0.38734 0.64637 1.00000
  O15 O 0.64397 0.90459 0.58560 1.00000
  O16 O 0.32610 0.08105 0.45740 1.00000
  O17 O 0.66668 0.42419 0.54713 1.00000
  O18 O 0.33909 0.59638 0.42697 1.00000

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