Mg7TiAl6Si8(H4O19)2

Alexandria ALEX

Alex-ID: agm003280076 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula

Mg7TiAl6Si8(H4O19)2

Alex-ID

agm003280076

Elements

Sites

Space group

P3 (#143)

Crystal system

trigonal

Volume

662.56

Å³

Cell a

5.0741

Cell b

12.2792

Cell c

12.2792

α angle

120.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg7TiAl6Si8(H4O19)2

7.00 · 10.3%

1.00 · 1.5%

6.00 · 8.8%

8.00 · 11.8%

38.00 · 55.9%

Energy & Stability

Energy above hull

0.0483

eV/atom

Formation energy

-2.9462

eV/atom

Corrected total energy

-499.5883

Raw total energy

-472.9013

Electronic Structure

Indirect band gap

2.5598

Direct band gap

2.5598

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C7D8E8F38_0_spg143

Decomposition

MgTi2O5 Mg3Si4(HO6)2 Mg2Al2SiH4O9 Mg2Al4Si5O18 TiO2

Computed at

2022-05-05 06:07:46.756989

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: agm003280076).

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 agm003280076
data_agm003280076
_cell_length_a     5.07408
_cell_length_b     12.27917
_cell_length_c     12.27917
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       662.56079
_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
  Mg1 Mg 0.30624 0.00000 0.00000 1.00000
  Mg2 Mg 0.50059 0.57471 0.91292 1.00000
  Mg3 Mg 0.50059 0.08708 0.66179 1.00000
  Mg4 Mg 0.50059 0.33821 0.42529 1.00000
  Mg5 Mg 0.00200 0.42546 0.08705 1.00000
  Mg6 Mg 0.00200 0.91295 0.33841 1.00000
  Mg7 Mg 0.00200 0.66159 0.57454 1.00000
  Ti1 Ti 0.80489 0.00000 0.00000 1.00000
  Al1 Al 0.00863 0.65061 0.06955 1.00000
  Al2 Al 0.00863 0.93045 0.58106 1.00000
  Al3 Al 0.00863 0.41894 0.34939 1.00000
  Al4 Al 0.50610 0.34946 0.93093 1.00000
  Al5 Al 0.50610 0.06907 0.41853 1.00000
  Al6 Al 0.50610 0.58147 0.65054 1.00000
  Si1 Si 0.71338 0.33333 0.66667 1.00000
  Si2 Si 0.21803 0.66667 0.33333 1.00000
  Si3 Si 0.01909 0.69608 0.84273 1.00000
  Si4 Si 0.01909 0.15727 0.85336 1.00000
  Si5 Si 0.01909 0.14664 0.30392 1.00000
  Si6 Si 0.52620 0.30385 0.15753 1.00000
  Si7 Si 0.52620 0.84247 0.14632 1.00000
  Si8 Si 0.52620 0.85368 0.69615 1.00000
  H1 H 0.72518 0.66667 0.33333 1.00000
  H2 H 0.22071 0.33333 0.66667 1.00000
  H3 H 0.58540 0.56829 0.12530 1.00000
  H4 H 0.58540 0.87470 0.44298 1.00000
  H5 H 0.58540 0.55702 0.43171 1.00000
  H6 H 0.08442 0.43206 0.87568 1.00000
  H7 H 0.08442 0.12432 0.55637 1.00000
  H8 H 0.08442 0.44363 0.56794 1.00000
  O1 O 0.33055 0.72200 0.06345 1.00000
  O2 O 0.33055 0.93655 0.65855 1.00000
  O3 O 0.33055 0.34145 0.27800 1.00000
  O4 O 0.82884 0.27976 0.93556 1.00000
  O5 O 0.82884 0.06444 0.34420 1.00000
  O6 O 0.82884 0.65580 0.72024 1.00000
  O7 O 0.68735 0.52419 0.04729 1.00000
  O8 O 0.68735 0.95271 0.47689 1.00000
  O9 O 0.68735 0.52311 0.47581 1.00000
  O10 O 0.18752 0.47584 0.95338 1.00000
  O11 O 0.18752 0.04662 0.52246 1.00000
  O12 O 0.18752 0.47754 0.52416 1.00000
  O13 O 0.53556 0.66667 0.33333 1.00000
  O14 O 0.03102 0.33333 0.66667 1.00000
  O15 O 0.04445 0.85187 0.92250 1.00000
  O16 O 0.04445 0.07750 0.92937 1.00000
  O17 O 0.04445 0.07063 0.14813 1.00000
  O18 O 0.57356 0.14901 0.07815 1.00000
  O19 O 0.57356 0.92185 0.07086 1.00000
  O20 O 0.57356 0.92914 0.85099 1.00000
  O21 O 0.10370 0.61171 0.19212 1.00000
  O22 O 0.10370 0.80788 0.41959 1.00000
  O23 O 0.10370 0.58041 0.38829 1.00000
  O24 O 0.59816 0.38799 0.80766 1.00000
  O25 O 0.59816 0.19234 0.58033 1.00000
  O26 O 0.59816 0.41967 0.61201 1.00000
  O27 O 0.87104 0.64364 0.92681 1.00000
  O28 O 0.87104 0.07319 0.71682 1.00000
  O29 O 0.87104 0.28318 0.35636 1.00000
  O30 O 0.37217 0.35452 0.07326 1.00000
  O31 O 0.37217 0.92674 0.28126 1.00000
  O32 O 0.37217 0.71874 0.64548 1.00000
  O33 O 0.30630 0.62100 0.79460 1.00000
  O34 O 0.30630 0.20540 0.82641 1.00000
  O35 O 0.30630 0.17359 0.37900 1.00000
  O36 O 0.80904 0.38227 0.20701 1.00000
  O37 O 0.80904 0.79299 0.17526 1.00000
  O38 O 0.80904 0.82474 0.61773 1.00000

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