Na6MgTi(SiO3)6

Alexandria ALEX

Alex-ID: agm010830937 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula

Na6MgTi(SiO3)6

Alex-ID

agm010830937

Elements

Sites

Space group

R3m (#160)

Crystal system

trigonal

Volume

395.18

Å³

Cell a

7.3410

Cell b

7.3410

Cell c

7.3410

α angle

88.45

β angle

88.45

γ angle

88.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na6MgTi(SiO3)6

6.00 · 18.8%

1.00 · 3.1%

6.00 · 18.8%

18.00 · 56.3%

Energy & Stability

Energy above hull

0.0450

eV/atom

Formation energy

-2.9410

eV/atom

Corrected total energy

-233.3003

Raw total energy

-220.6591

Electronic Structure

Indirect band gap

3.0477

Direct band gap

3.0678

DOS at Fermi level

0.0000

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

ABC6D6E18_1_spg160

Decomposition

Na2Mg2(Si2O5)3 Na2TiSiO5 Na2Si2O5 Mg2SiO4

Computed at

2024-11-08 06:28:37.564865

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: agm010830937).

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 agm010830937
data_agm010830937
_cell_length_a     7.34102
_cell_length_b     7.34102
_cell_length_c     7.34102
_cell_angle_alpha  88.44600
_cell_angle_beta   88.44600
_cell_angle_gamma  88.44600
_cell_volume       395.18310
_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 0.00751 0.00751 0.48065 1.00000
  Na2 Na 0.00751 0.48065 0.00751 1.00000
  Na3 Na 0.04102 0.45577 0.45577 1.00000
  Na4 Na 0.45577 0.45577 0.04102 1.00000
  Na5 Na 0.48065 0.00751 0.00751 1.00000
  Na6 Na 0.45577 0.04102 0.45577 1.00000
  Mg1 Mg 0.73993 0.73993 0.73993 1.00000
  Ti1 Ti 0.00870 0.00870 0.00870 1.00000
  Si1 Si 0.27934 0.27934 0.73613 1.00000
  Si2 Si 0.73613 0.27934 0.27934 1.00000
  Si3 Si 0.72487 0.26968 0.72487 1.00000
  Si4 Si 0.27934 0.73613 0.27934 1.00000
  Si5 Si 0.26968 0.72487 0.72487 1.00000
  Si6 Si 0.72487 0.72487 0.26968 1.00000
  O1 O 0.82068 0.08878 0.82068 1.00000
  O2 O 0.91598 0.18296 0.18296 1.00000
  O3 O 0.18296 0.18296 0.91598 1.00000
  O4 O 0.54718 0.21305 0.21305 1.00000
  O5 O 0.21305 0.21305 0.54718 1.00000
  O6 O 0.50239 0.24420 0.76413 1.00000
  O7 O 0.76413 0.24420 0.50239 1.00000
  O8 O 0.78415 0.46992 0.78415 1.00000
  O9 O 0.24420 0.50239 0.76413 1.00000
  O10 O 0.76413 0.50239 0.24420 1.00000
  O11 O 0.21305 0.54718 0.21305 1.00000
  O12 O 0.24420 0.76413 0.50239 1.00000
  O13 O 0.50239 0.76413 0.24420 1.00000
  O14 O 0.78415 0.78415 0.46992 1.00000
  O15 O 0.46992 0.78415 0.78415 1.00000
  O16 O 0.08878 0.82068 0.82068 1.00000
  O17 O 0.82068 0.82068 0.08878 1.00000
  O18 O 0.18296 0.91598 0.18296 1.00000

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