Navigation

HEAS Data Platform · Materials Science Database

LiAcMg11

Alexandria ALEX

Alex-ID: agm005703554 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiAcMg11
Alex-ID
agm005703554
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.38
ų
Cell a
5.8628
Å
Cell b
7.8910
Å
Cell c
7.9285
Å
α angle
82.42
°
β angle
68.30
°
γ angle
69.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcMg11
Li
1.00 · 7.7%
Ac
1.00 · 7.7%
Mg
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.0626
eV/atom
Corrected total energy
-24.3769
eV
Raw total energy
-24.3769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.9378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

LiMg7 LiMg2 Ac2Mg17

Computed at

2023-06-29 14:48:19.453249

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: agm005703554).

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 agm005703554
data_agm005703554
_cell_length_a     5.86276
_cell_length_b     7.89096
_cell_length_c     7.92851
_cell_angle_alpha  82.42049
_cell_angle_beta   68.30125
_cell_angle_gamma  69.09894
_cell_volume       318.37801
_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 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.28900 0.22107 0.21528 1.00000
  Mg2 Mg 0.71100 0.77893 0.78472 1.00000
  Mg3 Mg 0.49572 0.77893 0.21528 1.00000
  Mg4 Mg 0.50428 0.22107 0.78472 1.00000
  Mg5 Mg 0.35509 0.64372 0.64748 1.00000
  Mg6 Mg 0.64491 0.35628 0.35252 1.00000
  Mg7 Mg 0.99743 0.35628 0.64748 1.00000
  Mg8 Mg 0.00257 0.64372 0.35252 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
Get direct link