Na8Al3In5(SiO3)16

Alexandria ALEX

Alex-ID: agm010658342 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula

Na8Al3In5(SiO3)16

Alex-ID

agm010658342

Elements

Sites

Space group

P2 (#3)

Crystal system

monoclinic

Volume

915.87

Å³

Cell a

9.8757

Cell b

9.0169

Cell c

10.8096

α angle

90.00

β angle

107.92

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na8Al3In5(SiO3)16

8.00 · 10.0%

3.00 · 3.8%

5.00 · 6.3%

16.00 · 20.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0200

eV/atom

Formation energy

-2.9284

eV/atom

Corrected total energy

-594.6675

Raw total energy

-560.9576

Electronic Structure

Indirect band gap

3.9807

Direct band gap

4.0907

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C8D16E48_1_spg3

Decomposition

NaIn(SiO3)2 NaAlSi3O8 NaAlSiO4

Computed at

2025-01-06 16:12:38

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: agm010658342).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010658342
data_agm010658342
_cell_length_a     9.87567
_cell_length_b     9.01687
_cell_length_c     10.80956
_cell_angle_alpha  90.00000
_cell_angle_beta   107.91889
_cell_angle_gamma  90.00000
_cell_volume       915.87470
_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 0.01084 0.69760 0.74504 1.00000
  Na2 Na 0.00000 0.30368 0.50000 1.00000
  Na3 Na 0.98916 0.69760 0.25496 1.00000
  Na4 Na 0.00000 0.30477 0.00000 1.00000
  Na5 Na 0.50150 0.20330 0.74990 1.00000
  Na6 Na 0.50000 0.79960 0.50000 1.00000
  Na7 Na 0.49850 0.20330 0.25010 1.00000
  Na8 Na 0.50000 0.79914 0.00000 1.00000
  Al1 Al 0.00000 0.89428 0.50000 1.00000
  Al2 Al 0.50000 0.39263 0.50000 1.00000
  Al3 Al 0.50000 0.39398 0.00000 1.00000
  In1 In 0.99891 0.10264 0.74496 1.00000
  In2 In 0.00109 0.10264 0.25504 1.00000
  In3 In 0.00000 0.89344 0.00000 1.00000
  In4 In 0.49737 0.59826 0.74906 1.00000
  In5 In 0.50263 0.59826 0.25094 1.00000
  Si1 Si 0.21318 0.40915 0.75735 1.00000
  Si2 Si 0.28797 0.91419 0.74149 1.00000
  Si3 Si 0.20682 0.59295 0.50458 1.00000
  Si4 Si 0.29518 0.09314 0.49946 1.00000
  Si5 Si 0.21321 0.41448 0.26171 1.00000
  Si6 Si 0.29379 0.91618 0.24764 1.00000
  Si7 Si 0.21367 0.58017 0.00308 1.00000
  Si8 Si 0.29520 0.09492 0.99632 1.00000
  Si9 Si 0.70621 0.91618 0.75236 1.00000
  Si10 Si 0.78679 0.41448 0.73829 1.00000
  Si11 Si 0.70482 0.09314 0.50054 1.00000
  Si12 Si 0.79318 0.59295 0.49542 1.00000
  Si13 Si 0.71203 0.91419 0.25851 1.00000
  Si14 Si 0.78682 0.40915 0.24265 1.00000
  Si15 Si 0.70480 0.09492 0.00368 1.00000
  Si16 Si 0.78633 0.58017 0.99692 1.00000
  O1 O 0.14614 0.47922 0.86832 1.00000
  O2 O 0.11178 0.91809 0.68009 1.00000
  O3 O 0.14951 0.24787 0.71183 1.00000
  O4 O 0.15752 0.51269 0.62292 1.00000
  O5 O 0.12004 0.07366 0.45841 1.00000
  O6 O 0.13146 0.75401 0.47482 1.00000
  O7 O 0.14403 0.49540 0.36675 1.00000
  O8 O 0.11836 0.91642 0.20126 1.00000
  O9 O 0.14960 0.25170 0.22311 1.00000
  O10 O 0.35063 0.75072 0.78007 1.00000
  O11 O 0.38821 0.41423 0.81716 1.00000
  O12 O 0.35700 0.99576 0.63700 1.00000
  O13 O 0.16112 0.50996 0.12268 1.00000
  O14 O 0.11988 0.08983 0.95062 1.00000
  O15 O 0.15049 0.74427 0.96633 1.00000
  O16 O 0.36818 0.25574 0.52840 1.00000
  O17 O 0.38142 0.57439 0.54401 1.00000
  O18 O 0.35032 0.01290 0.38501 1.00000
  O19 O 0.35945 0.75364 0.28201 1.00000
  O20 O 0.38923 0.41821 0.32154 1.00000
  O21 O 0.35052 0.99736 0.13450 1.00000
  O22 O 0.64948 0.99736 0.86550 1.00000
  O23 O 0.37213 0.25414 0.02798 1.00000
  O24 O 0.61077 0.41821 0.67846 1.00000
  O25 O 0.38800 0.56295 0.04509 1.00000
  O26 O 0.64055 0.75364 0.71799 1.00000
  O27 O 0.34344 0.00918 0.88059 1.00000
  O28 O 0.64968 0.01290 0.61499 1.00000
  O29 O 0.61858 0.57439 0.45599 1.00000
  O30 O 0.63182 0.25574 0.47160 1.00000
  O31 O 0.64300 0.99576 0.36300 1.00000
  O32 O 0.61179 0.41423 0.18284 1.00000
  O33 O 0.64937 0.75072 0.21993 1.00000
  O34 O 0.85040 0.25170 0.77689 1.00000
  O35 O 0.88164 0.91642 0.79874 1.00000
  O36 O 0.85597 0.49540 0.63325 1.00000
  O37 O 0.65656 0.00918 0.11941 1.00000
  O38 O 0.61200 0.56295 0.95491 1.00000
  O39 O 0.62787 0.25414 0.97202 1.00000
  O40 O 0.86854 0.75401 0.52518 1.00000
  O41 O 0.87996 0.07366 0.54159 1.00000
  O42 O 0.84248 0.51269 0.37708 1.00000
  O43 O 0.85049 0.24787 0.28817 1.00000
  O44 O 0.88822 0.91809 0.31991 1.00000
  O45 O 0.85386 0.47922 0.13168 1.00000
  O46 O 0.84951 0.74427 0.03367 1.00000
  O47 O 0.88012 0.08983 0.04938 1.00000
  O48 O 0.83888 0.50996 0.87732 1.00000

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