MgAl4(HO)12

Alexandria ALEX

Alex-ID: agm005265486 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgAl4(HO)12

Alex-ID

agm005265486

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

236.70

Å³

Cell a

5.0559

Cell b

8.3899

Cell c

6.0135

α angle

74.37

β angle

74.70

γ angle

83.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgAl4(HO)12

1.00 · 3.4%

4.00 · 13.8%

12.00 · 41.4%

Energy & Stability

Energy above hull

0.0877

eV/atom

Formation energy

-2.0456

eV/atom

Corrected total energy

-174.2737

Raw total energy

-165.8462

Electronic Structure

Indirect band gap

4.1925

Direct band gap

4.3036

DOS at Fermi level

0.0000

Total magnetisation

0.0556

μB

Additional Information

Prototype ID

AB4C12D12_10_spg1

Decomposition

MgAl2O4 AlHO2 H4O H2O

Computed at

2023-05-12 13:28:48.064823

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: agm005265486).

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 agm005265486
data_agm005265486
_cell_length_a     5.05592
_cell_length_b     8.38994
_cell_length_c     6.01345
_cell_angle_alpha  74.37146
_cell_angle_beta   74.70389
_cell_angle_gamma  83.46811
_cell_volume       236.70039
_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 0.91690 0.34930 0.20225 1.00000
  Al1 Al 0.42037 0.21030 0.85070 1.00000
  Al2 Al 0.61788 0.79396 0.10695 1.00000
  Al3 Al 0.92467 0.37187 0.67427 1.00000
  Al4 Al 0.07163 0.66539 0.28146 1.00000
  H1 H 0.55127 0.42066 0.99972 1.00000
  H2 H 0.29747 0.80606 0.85641 1.00000
  H3 H 0.44864 0.67415 0.50393 1.00000
  H4 H 0.56508 0.06055 0.47483 1.00000
  H5 H 0.82730 0.65042 0.72517 1.00000
  H6 H 0.37032 0.40214 0.39868 1.00000
  H7 H 0.09401 0.04627 0.17589 1.00000
  H8 H 0.82098 0.03842 0.84346 1.00000
  H9 H 0.23056 0.52646 0.82057 1.00000
  H10 H 0.49068 0.04931 0.38646 1.00000
  H11 H 0.78723 0.91369 0.36980 1.00000
  H12 H 0.19351 0.13001 0.57311 1.00000
  O1 O 0.66335 0.31955 0.98175 1.00000
  O2 O 0.35538 0.72541 0.98617 1.00000
  O3 O 0.34837 0.74572 0.39151 1.00000
  O4 O 0.67321 0.30041 0.55531 1.00000
  O5 O 0.81937 0.60059 0.59783 1.00000
  O6 O 0.18771 0.43737 0.36444 1.00000
  O7 O 0.18448 0.14776 0.15999 1.00000
  O8 O 0.63129 0.99902 0.88774 1.00000
  O9 O 0.18259 0.41406 0.83757 1.00000
  O10 O 0.84028 0.61208 0.11857 1.00000
  O11 O 0.88276 0.87227 0.23187 1.00000
  O12 O 0.13162 0.15829 0.72685 1.00000

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