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Mg6Al6Cu6H

Alexandria ALEX

Alex-ID: agm073028488 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Mg6Al6Cu6H
Alex-ID
agm073028488
Elements
4
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
298.86
ų
Cell a
12.6838
Å
Cell b
12.6838
Å
Cell c
12.6838
Å
α angle
24.09
°
β angle
24.09
°
γ angle
24.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Al6Cu6H
Mg
6.00 · 31.6%
Al
6.00 · 31.6%
Cu
6.00 · 31.6%
H
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-61.6651
eV
Raw total energy
-61.6651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6D6_4_spg160

Decomposition

Mg3(AlCu2)2 MgAl2Cu MgH2 Mg

Computed at

2024-10-29 02:01:15

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: agm073028488).

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 agm073028488
data_agm073028488
_cell_length_a     12.68381
_cell_length_b     12.68381
_cell_length_c     12.68381
_cell_angle_alpha  24.09455
_cell_angle_beta   24.09455
_cell_angle_gamma  24.09455
_cell_volume       298.86063
_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 0.03986 0.03986 0.03986 1.00000
  Mg2 Mg 0.18191 0.18191 0.18191 1.00000
  Mg3 Mg 0.26734 0.26734 0.26734 1.00000
  Mg4 Mg 0.73287 0.73287 0.73287 1.00000
  Mg5 Mg 0.81855 0.81855 0.81855 1.00000
  Mg6 Mg 0.96090 0.96090 0.96090 1.00000
  Al1 Al 0.27694 0.78069 0.27694 1.00000
  Al2 Al 0.78069 0.27694 0.27694 1.00000
  Al3 Al 0.27694 0.27694 0.78069 1.00000
  Al4 Al 0.72329 0.72329 0.22046 1.00000
  Al5 Al 0.72329 0.22046 0.72329 1.00000
  Al6 Al 0.22046 0.72329 0.72329 1.00000
  Cu1 Cu 0.50832 0.50832 0.98132 1.00000
  Cu2 Cu 0.50832 0.98132 0.50832 1.00000
  Cu3 Cu 0.98132 0.50832 0.50832 1.00000
  Cu4 Cu 0.39099 0.39099 0.39099 1.00000
  Cu5 Cu 0.50017 0.50017 0.50017 1.00000
  Cu6 Cu 0.61015 0.61015 0.61015 1.00000
  H1 H 0.34491 0.34491 0.34491 1.00000
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