Na2Al2Si3(HO3)4

Alexandria ALEX

Alex-ID: agm005235597 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2Al2Si3(HO3)4

Alex-ID

agm005235597

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,163.01

Å³

Cell a

13.2786

Cell b

13.6238

Cell c

9.9809

α angle

75.96

β angle

70.64

γ angle

43.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Al2Si3(HO3)4

8.00 · 8.7%

12.00 · 13.0%

16.00 · 17.4%

48.00 · 52.2%

Energy & Stability

Energy above hull

0.0090

eV/atom

Formation energy

-2.7061

eV/atom

Corrected total energy

-644.3840

Raw total energy

-610.6740

Electronic Structure

Indirect band gap

4.0048

Direct band gap

4.0067

DOS at Fermi level

0.0000

Total magnetisation

0.0003

μB

Additional Information

Prototype ID

A2B2C3D4E12_18_spg1

Decomposition

Na2Al2Si3(HO3)4

Computed at

2024-10-19 05:27:30

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: agm005235597).

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 agm005235597
data_agm005235597
_cell_length_a     13.27864
_cell_length_b     13.62380
_cell_length_c     9.98093
_cell_angle_alpha  75.96153
_cell_angle_beta   70.63554
_cell_angle_gamma  43.05766
_cell_volume       1163.01022
_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 0.24840 0.06268 0.55858 1.00000
  Na2 Na 0.15843 0.55684 0.93734 1.00000
  Na3 Na 0.46433 0.44137 0.06530 1.00000
  Na4 Na 0.12432 0.93798 0.43266 1.00000
  Na5 Na 0.74794 0.06200 0.56425 1.00000
  Na6 Na 0.65306 0.55969 0.93544 1.00000
  Na7 Na 0.96145 0.43905 0.05896 1.00000
  Na8 Na 0.61896 0.94112 0.44324 1.00000
  Al1 Al 0.20567 0.07538 0.18263 1.00000
  Al2 Al 0.14374 0.69598 0.58503 1.00000
  Al3 Al 0.70164 0.07921 0.19612 1.00000
  Al4 Al 0.44178 0.42867 0.69103 1.00000
  Al5 Al 0.41627 0.58217 0.31473 1.00000
  Al6 Al 0.41294 0.92328 0.81025 1.00000
  Al7 Al 0.94287 0.42267 0.68418 1.00000
  Al8 Al 0.92589 0.57431 0.30999 1.00000
  Si1 Si 0.99749 0.00075 0.00612 1.00000
  Si2 Si 0.06342 0.19039 0.91713 1.00000
  Si3 Si 0.50101 0.00024 0.99885 1.00000
  Si4 Si 0.12097 0.50376 0.50409 1.00000
  Si5 Si 0.47341 0.31205 0.42761 1.00000
  Si6 Si 0.56085 0.19341 0.93050 1.00000
  Si7 Si 0.31277 0.80566 0.07503 1.00000
  Si8 Si 0.62602 0.50067 0.49683 1.00000
  Si9 Si 0.64970 0.69252 0.57505 1.00000
  Si10 Si 0.97655 0.30787 0.41566 1.00000
  Si11 Si 0.80958 0.81166 0.08215 1.00000
  Si12 Si 0.90696 0.92798 0.82030 1.00000
  H1 H 0.37094 0.10316 0.28680 1.00000
  H2 H 0.34201 0.20560 0.37835 1.00000
  H3 H 0.13887 0.40575 0.78509 1.00000
  H4 H 0.14524 0.58995 0.21678 1.00000
  H5 H 0.26720 0.30001 0.87183 1.00000
  H6 H 0.15908 0.69581 0.13167 1.00000
  H7 H 0.19060 0.87887 0.70184 1.00000
  H8 H 0.35393 0.79147 0.60245 1.00000
  H9 H 0.86902 0.10515 0.29383 1.00000
  H10 H 0.84292 0.20513 0.38603 1.00000
  H11 H 0.64506 0.40201 0.78496 1.00000
  H12 H 0.64084 0.59318 0.21217 1.00000
  H13 H 0.77360 0.29834 0.87251 1.00000
  H14 H 0.65230 0.70039 0.12639 1.00000
  H15 H 0.68661 0.88390 0.70658 1.00000
  H16 H 0.85460 0.79081 0.60619 1.00000
  O1 O 0.08592 0.19561 0.06505 1.00000
  O2 O 0.10877 0.14234 0.35772 1.00000
  O3 O 0.00523 0.30310 0.56449 1.00000
  O4 O 0.22448 0.08510 0.80069 1.00000
  O5 O 0.36512 0.04812 0.13655 1.00000
  O6 O 0.06280 0.44680 0.63805 1.00000
  O7 O 0.06324 0.54016 0.36146 1.00000
  O8 O 0.37957 0.11149 0.37751 1.00000
  O9 O 0.16238 0.39337 0.87652 1.00000
  O10 O 0.06029 0.64741 0.55489 1.00000
  O11 O 0.19406 0.60388 0.12537 1.00000
  O12 O 0.30796 0.36726 0.45950 1.00000
  O13 O 0.98705 0.87463 0.65791 1.00000
  O14 O 0.58153 0.19804 0.07904 1.00000
  O15 O 0.48012 0.13819 0.95092 1.00000
  O16 O 0.16180 0.85931 0.04509 1.00000
  O17 O 0.25189 0.58656 0.71054 1.00000
  O18 O 0.60476 0.14518 0.37033 1.00000
  O19 O 0.23995 0.70745 0.42550 1.00000
  O20 O 0.99006 0.95493 0.87351 1.00000
  O21 O 0.50756 0.30403 0.57440 1.00000
  O22 O 0.47733 0.41557 0.30822 1.00000
  O23 O 0.45611 0.35346 0.86471 1.00000
  O24 O 0.41557 0.64085 0.13402 1.00000
  O25 O 0.25606 0.91398 0.18886 1.00000
  O26 O 0.72941 0.08011 0.81948 1.00000
  O27 O 0.86170 0.05156 0.14433 1.00000
  O28 O 0.24639 0.88333 0.61186 1.00000
  O29 O 0.56537 0.45131 0.63675 1.00000
  O30 O 0.55783 0.54893 0.35981 1.00000
  O31 O 0.87829 0.11199 0.38478 1.00000
  O32 O 0.66779 0.38998 0.87659 1.00000
  O33 O 0.57885 0.64085 0.54321 1.00000
  O34 O 0.41444 0.80216 0.92538 1.00000
  O35 O 0.69235 0.60585 0.12194 1.00000
  O36 O 0.81147 0.36207 0.44626 1.00000
  O37 O 0.50569 0.85795 0.63403 1.00000
  O38 O 0.98063 0.13436 0.94685 1.00000
  O39 O 0.66371 0.86379 0.04631 1.00000
  O40 O 0.75086 0.58551 0.69251 1.00000
  O41 O 0.74720 0.69622 0.42681 1.00000
  O42 O 0.50488 0.95105 0.86327 1.00000
  O43 O 0.97794 0.41415 0.29839 1.00000
  O44 O 0.94433 0.35537 0.85953 1.00000
  O45 O 0.91701 0.64500 0.13413 1.00000
  O46 O 0.75596 0.91567 0.19818 1.00000
  O47 O 0.74569 0.88338 0.61516 1.00000
  O48 O 0.91097 0.81371 0.93108 1.00000

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