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LiMnAl11

Alexandria ALEX

Alex-ID: agm005703588 · Space group: C2/m (#12)

Basic Information

Formula
LiMnAl11
Alex-ID
agm005703588
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.38
ų
Cell a
5.1581
Å
Cell b
6.9372
Å
Cell c
6.9714
Å
α angle
82.39
°
β angle
68.29
°
γ angle
69.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnAl11
Li
1.00 · 7.7%
Mn
1.00 · 7.7%
Al
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.0309
eV/atom
Corrected total energy
-52.6865
eV
Raw total energy
-52.6865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
5.9314
Total magnetisation
0.8086
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

LiAl19 MnAl6 LiAl

Computed at

2023-06-29 14:46:01.298651

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: agm005703588).

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 agm005703588
data_agm005703588
_cell_length_a     5.15805
_cell_length_b     6.93718
_cell_length_c     6.97135
_cell_angle_alpha  82.38534
_cell_angle_beta   68.28769
_cell_angle_gamma  69.01110
_cell_volume       216.37645
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.30124 0.21811 0.20844 1.00000
  Al2 Al 0.69876 0.78189 0.79156 1.00000
  Al3 Al 0.49032 0.78189 0.20844 1.00000
  Al4 Al 0.50968 0.21811 0.79156 1.00000
  Al5 Al 0.36013 0.63856 0.66079 1.00000
  Al6 Al 0.63987 0.36144 0.33921 1.00000
  Al7 Al 0.97909 0.36144 0.66079 1.00000
  Al8 Al 0.02091 0.63856 0.33921 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
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