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NaMg6Al6(SiO5)6

Alexandria ALEX

Alex-ID: agm005237563 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
NaMg6Al6(SiO5)6
Alex-ID
agm005237563
Elements
5
Sites
49
Space group
R3m (#160)
Crystal system
trigonal
Volume
796.22
ų
Cell a
8.2436
Å
Cell b
10.9124
Å
Cell c
10.9124
Å
α angle
113.88
°
β angle
104.58
°
γ angle
104.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg6Al6(SiO5)6
Na
1.00 · 2.0%
Mg
6.00 · 12.2%
Al
6.00 · 12.2%
Si
6.00 · 12.2%
O
30.00 · 61.2%

Energy & Stability

Energy above hull
0.2006
eV/atom
Formation energy
-2.9434
eV/atom
Corrected total energy
-358.8722
eV
Raw total energy
-337.8035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7687
Total magnetisation
5.2242
μB

Additional Information

Prototype ID

AB6C6D6E30_0_spg160

Decomposition

Mg2Al4Si5O18 NaAlSiO4 MgAl2O4 Mg2SiO4 NaO4

Computed at

2024-10-07 15:29:34

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: agm005237563).

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 agm005237563
data_agm005237563
_cell_length_a     8.24361
_cell_length_b     10.91236
_cell_length_c     10.91236
_cell_angle_alpha  113.88396
_cell_angle_beta   104.58480
_cell_angle_gamma  104.58480
_cell_volume       796.22384
_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 0.77736 0.00000 0.00000 1.00000
  Mg1 Mg 0.02098 0.72518 0.35401 1.00000
  Mg2 Mg 0.29581 0.62884 0.27482 1.00000
  Mg3 Mg 0.29581 0.27482 0.62884 1.00000
  Mg4 Mg 0.66697 0.64599 0.37116 1.00000
  Mg5 Mg 0.66697 0.37116 0.64599 1.00000
  Mg6 Mg 0.02098 0.35401 0.72518 1.00000
  Al1 Al 0.48542 0.81941 0.63004 1.00000
  Al2 Al 0.66602 0.81063 0.18059 1.00000
  Al3 Al 0.66602 0.18059 0.81063 1.00000
  Al4 Al 0.85539 0.36996 0.18937 1.00000
  Al5 Al 0.85539 0.18937 0.36996 1.00000
  Al6 Al 0.48542 0.63004 0.81941 1.00000
  Si1 Si 0.45818 0.34600 0.17473 1.00000
  Si2 Si 0.11219 0.82873 0.65400 1.00000
  Si3 Si 0.11219 0.65400 0.82873 1.00000
  Si4 Si 0.28346 0.82527 0.17127 1.00000
  Si5 Si 0.28346 0.17127 0.82527 1.00000
  Si6 Si 0.45818 0.17473 0.34600 1.00000
  O1 O 0.64199 0.00000 0.75643 1.00000
  O2 O 0.64199 0.75643 1.00000 1.00000
  O3 O 0.88556 0.24357 0.24357 1.00000
  O4 O 0.36636 1.00000 0.23149 1.00000
  O5 O 0.36636 0.23149 0.00000 1.00000
  O6 O 0.13487 0.76851 0.76851 1.00000
  O7 O 0.77958 0.73042 0.26360 1.00000
  O8 O 0.04916 0.53317 0.26958 1.00000
  O9 O 0.04916 0.26958 0.53317 1.00000
  O10 O 0.51598 0.73640 0.46683 1.00000
  O11 O 0.51598 0.46683 0.73640 1.00000
  O12 O 0.77958 0.26360 0.73042 1.00000
  O13 O 0.14460 1.00000 0.74753 1.00000
  O14 O 0.14460 0.74753 0.00000 1.00000
  O15 O 0.39707 0.25247 0.25247 1.00000
  O16 O 0.78749 1.00000 0.27336 1.00000
  O17 O 0.78749 0.27336 0.00000 1.00000
  O18 O 0.51413 0.72664 0.72664 1.00000
  O19 O 0.40545 0.48632 0.22165 1.00000
  O20 O 0.91913 0.73533 0.51368 1.00000
  O21 O 0.91913 0.51368 0.73533 1.00000
  O22 O 0.18380 0.77835 0.26467 1.00000
  O23 O 0.18380 0.26467 0.77835 1.00000
  O24 O 0.40545 0.22165 0.48632 1.00000
  O25 O 0.68289 0.42444 0.23919 1.00000
  O26 O 0.25845 0.81475 0.57556 1.00000
  O27 O 0.25845 0.57556 0.81475 1.00000
  O28 O 0.44370 0.76081 0.18525 1.00000
  O29 O 0.44370 0.18525 0.76081 1.00000
  O30 O 0.68289 0.23919 0.42444 1.00000
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