Na4Mg11AlSi12(HO10)4

Alexandria ALEX

Alex-ID: agm005273161 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4Mg11AlSi12(HO10)4

Alex-ID

agm005273161

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

750.94

Å³

Cell a

8.9272

Cell b

9.7775

Cell c

10.4953

α angle

115.09

β angle

96.94

γ angle

65.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4Mg11AlSi12(HO10)4

4.00 · 5.6%

11.00 · 15.3%

1.00 · 1.4%

12.00 · 16.7%

4.00 · 5.6%

40.00 · 55.6%

Energy & Stability

Energy above hull

0.0494

eV/atom

Formation energy

-2.9603

eV/atom

Corrected total energy

-516.0692

Raw total energy

-487.9776

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.1152

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4D11E12F40_0_spg1

Decomposition

Na2AlSi3HO9 Na2Si2O5 Mg3Si2H4O9 Mg3Si4(HO6)2 Mg2SiO4 SiH20

Computed at

2024-10-05 03:51:01

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: agm005273161).

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 agm005273161
data_agm005273161
_cell_length_a     8.92721
_cell_length_b     9.77751
_cell_length_c     10.49534
_cell_angle_alpha  115.08698
_cell_angle_beta   96.94286
_cell_angle_gamma  65.13677
_cell_volume       750.93782
_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 0.60599 0.63785 0.42682 1.00000
  Na2 Na 0.39288 0.36662 0.57717 1.00000
  Na3 Na 0.63616 0.60804 0.94753 1.00000
  Na4 Na 0.36988 0.38901 0.04940 1.00000
  Mg1 Mg 0.94748 0.94572 0.84709 1.00000
  Mg2 Mg 0.04605 0.05338 0.15328 1.00000
  Mg3 Mg 0.81972 0.85172 0.53517 1.00000
  Mg4 Mg 0.17831 0.14913 0.46749 1.00000
  Mg5 Mg 0.93449 0.93997 0.34627 1.00000
  Mg6 Mg 0.06459 0.05704 0.65277 1.00000
  Mg7 Mg 0.84979 0.81540 0.05097 1.00000
  Mg8 Mg 0.15100 0.18018 0.94589 1.00000
  Mg9 Mg 0.50082 0.99682 0.99558 1.00000
  Mg10 Mg 0.99667 0.50106 0.50553 1.00000
  Mg11 Mg 0.72899 0.72754 0.73937 1.00000
  Al1 Al 0.27010 0.27111 0.26013 1.00000
  Si1 Si 0.65306 0.23093 0.25054 1.00000
  Si2 Si 0.33910 0.76901 0.75061 1.00000
  Si3 Si 0.77539 0.33715 0.06127 1.00000
  Si4 Si 0.22331 0.66054 0.93917 1.00000
  Si5 Si 0.76412 0.33589 0.54838 1.00000
  Si6 Si 0.23726 0.65805 0.44639 1.00000
  Si7 Si 0.55451 0.95152 0.29867 1.00000
  Si8 Si 0.44498 0.05042 0.69877 1.00000
  Si9 Si 0.95560 0.55781 0.20760 1.00000
  Si10 Si 0.04581 0.44018 0.79625 1.00000
  Si11 Si 0.66889 0.23248 0.75471 1.00000
  Si12 Si 0.33061 0.76856 0.24352 1.00000
  H1 H 0.66238 0.05130 0.90696 1.00000
  H2 H 0.33565 0.96551 0.10479 1.00000
  H3 H 0.96371 0.34118 0.29944 1.00000
  H4 H 0.06110 0.66760 0.69460 1.00000
  O1 O 0.73110 0.94741 0.91675 1.00000
  O2 O 0.26803 0.06905 0.09321 1.00000
  O3 O 0.66660 0.36118 0.68974 1.00000
  O4 O 0.33594 0.63873 0.30886 1.00000
  O5 O 0.82481 0.06123 0.20804 1.00000
  O6 O 0.16892 0.93990 0.79289 1.00000
  O7 O 0.94119 0.16527 0.01399 1.00000
  O8 O 0.05878 0.83381 0.98892 1.00000
  O9 O 0.93507 0.16553 0.50921 1.00000
  O10 O 0.06572 0.82735 0.48599 1.00000
  O11 O 0.81427 0.49918 0.10148 1.00000
  O12 O 0.19027 0.49608 0.90147 1.00000
  O13 O 0.95038 0.72991 0.67159 1.00000
  O14 O 0.06718 0.27044 0.32634 1.00000
  O15 O 0.60797 0.88589 0.13025 1.00000
  O16 O 0.39073 0.11565 0.86790 1.00000
  O17 O 0.96573 0.70897 0.18582 1.00000
  O18 O 0.03586 0.28646 0.81458 1.00000
  O19 O 0.68184 0.36210 0.20146 1.00000
  O20 O 0.30539 0.63514 0.79305 1.00000
  O21 O 0.78255 0.50213 0.56857 1.00000
  O22 O 0.22714 0.48183 0.41676 1.00000
  O23 O 0.87387 0.61086 0.86132 1.00000
  O24 O 0.13269 0.38377 0.14848 1.00000
  O25 O 0.50421 0.78203 0.82716 1.00000
  O26 O 0.47893 0.22398 0.18173 1.00000
  O27 O 0.88831 0.60793 0.36823 1.00000
  O28 O 0.11429 0.38784 0.63452 1.00000
  O29 O 0.49331 0.80899 0.29932 1.00000
  O30 O 0.50270 0.19799 0.70213 1.00000
  O31 O 0.83734 0.06363 0.71112 1.00000
  O32 O 0.16119 0.93705 0.28714 1.00000
  O33 O 0.62778 0.31622 0.42431 1.00000
  O34 O 0.36609 0.67932 0.57591 1.00000
  O35 O 0.64698 0.33527 0.93142 1.00000
  O36 O 0.35518 0.66465 0.06702 1.00000
  O37 O 0.61425 0.87687 0.63381 1.00000
  O38 O 0.38173 0.13051 0.35814 1.00000
  O39 O 0.70549 0.96004 0.40135 1.00000
  O40 O 0.29178 0.04109 0.59791 1.00000

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