Na6MnAl4(Si4O13)2

Alexandria ALEX

Alex-ID: agm011090481 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Na6MnAl4(Si4O13)2

Alex-ID

agm011090481

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

598.37

Å³

Cell a

8.6180

Cell b

8.6180

Cell c

10.5953

α angle

69.21

β angle

69.21

γ angle

56.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na6MnAl4(Si4O13)2

6.00 · 13.3%

1.00 · 2.2%

4.00 · 8.9%

8.00 · 17.8%

26.00 · 57.8%

Energy & Stability

Energy above hull

0.0092

eV/atom

Formation energy

-3.0678

eV/atom

Corrected total energy

-342.4144

Raw total energy

-322.4740

Electronic Structure

Indirect band gap

2.5434

Direct band gap

2.5509

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB4C6D8E26_0_spg12

Decomposition

Na6MnAl4(Si4O13)2

Computed at

2024-07-29 21:21:18.051092

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: agm011090481).

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 agm011090481
data_agm011090481
_cell_length_a     8.61805
_cell_length_b     8.61805
_cell_length_c     10.59526
_cell_angle_alpha  69.21431
_cell_angle_beta   69.21431
_cell_angle_gamma  56.15406
_cell_volume       598.37070
_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 0.84685 0.84685 0.88438 1.00000
  Na2 Na 0.73073 0.73073 0.56323 1.00000
  Na3 Na 0.53483 0.53483 0.16168 1.00000
  Na4 Na 0.46517 0.46517 0.83832 1.00000
  Na5 Na 0.26927 0.26927 0.43677 1.00000
  Na6 Na 0.15315 0.15315 0.11562 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25491 0.85977 0.65918 1.00000
  Al2 Al 0.14023 0.74509 0.34082 1.00000
  Al3 Al 0.85977 0.25491 0.65918 1.00000
  Al4 Al 0.74509 0.14023 0.34082 1.00000
  Si1 Si 0.45216 0.83829 0.34831 1.00000
  Si2 Si 0.46227 0.84519 0.86670 1.00000
  Si3 Si 0.84519 0.46227 0.86670 1.00000
  Si4 Si 0.83829 0.45216 0.34831 1.00000
  Si5 Si 0.16171 0.54784 0.65169 1.00000
  Si6 Si 0.15481 0.53773 0.13330 1.00000
  Si7 Si 0.53773 0.15481 0.13330 1.00000
  Si8 Si 0.54784 0.16171 0.65169 1.00000
  O1 O 0.28603 0.92028 0.98982 1.00000
  O2 O 0.34773 0.93409 0.48395 1.00000
  O3 O 0.55444 0.99018 0.78784 1.00000
  O4 O 0.35411 0.74014 0.32381 1.00000
  O5 O 0.42966 0.79297 0.74737 1.00000
  O6 O 0.96884 0.96884 0.27358 1.00000
  O7 O 0.67812 0.67812 0.36155 1.00000
  O8 O 0.64449 0.64449 0.93170 1.00000
  O9 O 0.07972 0.71397 0.01018 1.00000
  O10 O 0.06591 0.65227 0.51605 1.00000
  O11 O 0.79297 0.42966 0.74737 1.00000
  O12 O 0.99018 0.55444 0.78784 1.00000
  O13 O 0.74014 0.35411 0.32381 1.00000
  O14 O 0.25986 0.64589 0.67619 1.00000
  O15 O 0.00982 0.44556 0.21216 1.00000
  O16 O 0.20703 0.57034 0.25263 1.00000
  O17 O 0.93409 0.34773 0.48395 1.00000
  O18 O 0.92028 0.28603 0.98982 1.00000
  O19 O 0.35551 0.35551 0.06830 1.00000
  O20 O 0.32188 0.32188 0.63845 1.00000
  O21 O 0.03116 0.03116 0.72642 1.00000
  O22 O 0.57034 0.20703 0.25263 1.00000
  O23 O 0.64589 0.25986 0.67619 1.00000
  O24 O 0.44556 0.00982 0.21216 1.00000
  O25 O 0.65227 0.06591 0.51605 1.00000
  O26 O 0.71397 0.07972 0.01018 1.00000

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