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Na2AlIn(SiO3)4

Alexandria ALEX

Alex-ID: agm011392004 · Space group: C2 (#5)

Basic Information

Formula
Na2AlIn(SiO3)4
Alex-ID
agm011392004
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
224.67
ų
Cell a
6.6345
Å
Cell b
6.6345
Å
Cell c
5.3893
Å
α angle
76.81
°
β angle
103.19
°
γ angle
95.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AlIn(SiO3)4
Na
2.00 · 10.0%
Al
1.00 · 5.0%
In
1.00 · 5.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-2.9718
eV/atom
Corrected total energy
-149.7789
eV
Raw total energy
-141.3514
eV

Electronic Structure

Indirect band gap
4.2244
eV
Direct band gap
4.3449
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E12_5_spg5

Decomposition

NaIn(SiO3)2 NaAlSi3O8 NaAlSiO4

Computed at

2025-03-12 03:14:27

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: agm011392004).

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 agm011392004
data_agm011392004
_cell_length_a     6.63453
_cell_length_b     6.63453
_cell_length_c     5.38929
_cell_angle_alpha  76.81105
_cell_angle_beta   103.18895
_cell_angle_gamma  95.28241
_cell_volume       224.67096
_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 0.69808 0.69808 0.00000 1.00000
  Na2 Na 0.29875 0.29875 0.50000 1.00000
  Al1 Al 0.10588 0.10588 0.00000 1.00000
  In1 In 0.90144 0.90144 0.50000 1.00000
  Si1 Si 0.61511 0.20129 0.00756 1.00000
  Si2 Si 0.20129 0.61511 0.99244 1.00000
  Si3 Si 0.37465 0.79888 0.48011 1.00000
  Si4 Si 0.79888 0.37465 0.51989 1.00000
  O1 O 0.37781 0.11282 0.94580 1.00000
  O2 O 0.11282 0.37781 0.05420 1.00000
  O3 O 0.60163 0.90022 0.56180 1.00000
  O4 O 0.90022 0.60163 0.43820 1.00000
  O5 O 0.64603 0.33101 0.24414 1.00000
  O6 O 0.33101 0.64603 0.75586 1.00000
  O7 O 0.36474 0.65122 0.26661 1.00000
  O8 O 0.65122 0.36474 0.73339 1.00000
  O9 O 0.80920 0.04348 0.08743 1.00000
  O10 O 0.04348 0.80920 0.91257 1.00000
  O11 O 0.19480 0.97305 0.36009 1.00000
  O12 O 0.97305 0.19480 0.63991 1.00000
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