La(Mg4Al3)4

Alexandria ALEX

Alex-ID: agm005274845 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula

La(Mg4Al3)4

Alex-ID

agm005274845

Elements

Sites

Space group

R3m (#160)

Crystal system

trigonal

Volume

597.70

Å³

Cell a

9.2511

Cell b

9.2511

Cell c

9.2511

α angle

109.98

β angle

109.98

γ angle

109.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La(Mg4Al3)4

1.00 · 3.4%

16.00 · 55.2%

12.00 · 41.4%

Energy & Stability

Energy above hull

0.0182

eV/atom

Formation energy

-0.0675

eV/atom

Corrected total energy

-77.3440

Raw total energy

-77.3440

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.9626

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB12C16_1_spg8

Decomposition

La3Al11 Mg17Al12 Mg

Computed at

2023-05-12 11:40:25.273550

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: agm005274845).

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 agm005274845
data_agm005274845
_cell_length_a     9.25109
_cell_length_b     9.25109
_cell_length_c     9.25109
_cell_angle_alpha  109.98078
_cell_angle_beta   109.98078
_cell_angle_gamma  109.98078
_cell_volume       597.70142
_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
  La1 La 0.62663 0.62663 0.62663 1.00000
  Mg1 Mg 0.72014 0.38598 0.38598 1.00000
  Mg2 Mg 0.00631 0.00631 0.00631 1.00000
  Mg3 Mg 0.34511 0.00255 0.00255 1.00000
  Mg4 Mg 0.28338 0.68509 0.68509 1.00000
  Mg5 Mg 0.99907 0.60612 0.31189 1.00000
  Mg6 Mg 0.60612 0.31189 0.99907 1.00000
  Mg7 Mg 0.38598 0.72014 0.38598 1.00000
  Mg8 Mg 0.00255 0.34511 0.00255 1.00000
  Mg9 Mg 0.31189 0.99907 0.60612 1.00000
  Mg10 Mg 0.68509 0.68509 0.28338 1.00000
  Mg11 Mg 0.68509 0.28338 0.68509 1.00000
  Mg12 Mg 0.31189 0.60612 0.99907 1.00000
  Mg13 Mg 0.00255 0.00255 0.34511 1.00000
  Mg14 Mg 0.38598 0.38598 0.72014 1.00000
  Mg15 Mg 0.60612 0.99907 0.31189 1.00000
  Mg16 Mg 0.99907 0.31189 0.60612 1.00000
  Al1 Al 0.82624 0.18810 0.18810 1.00000
  Al2 Al 0.18519 0.36927 0.36927 1.00000
  Al3 Al 0.00374 0.81574 0.63596 1.00000
  Al4 Al 0.36927 0.36927 0.18519 1.00000
  Al5 Al 0.63596 0.00374 0.81574 1.00000
  Al6 Al 0.18810 0.18810 0.82624 1.00000
  Al7 Al 0.81574 0.00374 0.63596 1.00000
  Al8 Al 0.81574 0.63596 0.00374 1.00000
  Al9 Al 0.18810 0.82624 0.18810 1.00000
  Al10 Al 0.63596 0.81574 0.00374 1.00000
  Al11 Al 0.36927 0.18519 0.36927 1.00000
  Al12 Al 0.00374 0.63596 0.81574 1.00000

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