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Lu3Mg2Al7

Alexandria ALEX

Alex-ID: agm101294591 · Space group: R-3m (#166)

Basic Information

Formula
Lu3Mg2Al7
Alex-ID
agm101294591
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
240.06
ų
Cell a
9.5338
Å
Cell b
9.5338
Å
Cell c
9.5338
Å
α angle
33.89
°
β angle
33.89
°
γ angle
33.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Mg2Al7
Lu
3.00 · 25.0%
Mg
2.00 · 16.7%
Al
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.2933
eV/atom
Corrected total energy
-46.4911
eV
Raw total energy
-46.4911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0987
eV
DOS at Fermi level
4.5027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

LuAl3 LuAl2 Mg

Computed at

2025-05-17 00:22:53

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: agm101294591).

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 agm101294591
data_agm101294591
_cell_length_a     9.53378
_cell_length_b     9.53378
_cell_length_c     9.53378
_cell_angle_alpha  33.88536
_cell_angle_beta   33.88536
_cell_angle_gamma  33.88536
_cell_volume       240.05742
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.85687 0.85687 0.85687 1.00000
  Lu3 Lu 0.14313 0.14313 0.14313 1.00000
  Mg1 Mg 0.66510 0.66510 0.66510 1.00000
  Mg2 Mg 0.33490 0.33490 0.33490 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.40939 0.40939 0.91939 1.00000
  Al3 Al 0.91939 0.40939 0.40939 1.00000
  Al4 Al 0.40939 0.91939 0.40939 1.00000
  Al5 Al 0.59061 0.59061 0.08061 1.00000
  Al6 Al 0.59061 0.08061 0.59061 1.00000
  Al7 Al 0.08061 0.59061 0.59061 1.00000
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