MgAl4(HO)12

Alexandria ALEX

Alex-ID: agm005242363 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgAl4(HO)12

Alex-ID

agm005242363

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

244.17

Å³

Cell a

5.2263

Cell b

6.8469

Cell c

7.4527

α angle

77.66

β angle

73.98

γ angle

74.50

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

0.1756

eV/atom

Formation energy

-1.9577

eV/atom

Corrected total energy

-171.7255

Raw total energy

-163.2980

Electronic Structure

Indirect band gap

1.4592

Direct band gap

2.1300

DOS at Fermi level

-0.0002

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C12D12_6_spg1

Decomposition

MgAl2O4 AlHO2 H4O H2O

Computed at

2023-05-12 11:36:48.261097

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: agm005242363).

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 agm005242363
data_agm005242363
_cell_length_a     5.22631
_cell_length_b     6.84694
_cell_length_c     7.45268
_cell_angle_alpha  77.65954
_cell_angle_beta   73.97864
_cell_angle_gamma  74.49598
_cell_volume       244.16638
_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 0.54372 0.64028 0.83694 1.00000
  Al1 Al 0.51315 0.16749 0.81268 1.00000
  Al2 Al 0.50020 0.85330 0.16933 1.00000
  Al3 Al 0.05009 0.32362 0.63779 1.00000
  Al4 Al 0.00335 0.67951 0.32247 1.00000
  H1 H 0.24535 0.94014 0.72451 1.00000
  H2 H 0.65399 0.02027 0.36770 1.00000
  H3 H 0.65675 0.49157 0.31237 1.00000
  H4 H 0.21811 0.56657 0.76781 1.00000
  H5 H 0.25389 0.31753 0.28543 1.00000
  H6 H 0.95372 0.69303 0.64211 1.00000
  H7 H 0.90055 0.83774 0.85558 1.00000
  H8 H 0.12681 0.13886 0.10754 1.00000
  H9 H 0.89993 0.08163 0.52295 1.00000
  H10 H 0.26223 0.79484 0.51865 1.00000
  H11 H 0.16796 0.77678 0.97898 1.00000
  H12 H 0.76567 0.27681 0.00630 1.00000
  O1 O 0.29946 0.08134 0.69126 1.00000
  O2 O 0.74825 0.94411 0.26250 1.00000
  O3 O 0.74633 0.59719 0.22939 1.00000
  O4 O 0.26293 0.41086 0.75404 1.00000
  O5 O 0.20728 0.40693 0.38167 1.00000
  O6 O 0.84631 0.62205 0.59343 1.00000
  O7 O 0.68834 0.88216 0.90200 1.00000
  O8 O 0.32342 0.12471 0.08001 1.00000
  O9 O 0.80038 0.19915 0.58806 1.00000
  O10 O 0.22350 0.82765 0.38944 1.00000
  O11 O 0.26240 0.71736 0.09049 1.00000
  O12 O 0.72829 0.32732 0.88170 1.00000

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