Navigation

HEAS Data Platform · Materials Science Database

Li3Ac3Mg8

Alexandria ALEX

Alex-ID: agm005696169 · Space group: Immm (#71)

Basic Information

Formula
Li3Ac3Mg8
Alex-ID
agm005696169
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
391.10
ų
Cell a
5.3421
Å
Cell b
9.2608
Å
Cell c
9.2608
Å
α angle
65.31
°
β angle
73.24
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac3Mg8
Li
3.00 · 21.4%
Ac
3.00 · 21.4%
Mg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.0334
eV/atom
Corrected total energy
-31.2906
eV
Raw total energy
-31.2906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
11.4169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Li3Mg2 AcMg2

Computed at

2023-06-29 10:17:43.019082

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: agm005696169).

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 agm005696169
data_agm005696169
_cell_length_a     5.34214
_cell_length_b     9.26084
_cell_length_c     9.26084
_cell_angle_alpha  65.31409
_cell_angle_beta   73.23623
_cell_angle_gamma  73.23623
_cell_volume       391.09722
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.85121 0.14879 1.00000
  Li3 Li 1.00000 0.14879 0.85121 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.77178 0.22822 0.22822 1.00000
  Ac3 Ac 0.22822 0.77178 0.77178 1.00000
  Mg1 Mg 0.63592 0.05810 0.67007 1.00000
  Mg2 Mg 0.36408 0.94190 0.32993 1.00000
  Mg3 Mg 0.63592 0.67007 0.05810 1.00000
  Mg4 Mg 0.36408 0.32993 0.94190 1.00000
  Mg5 Mg 0.85383 0.79801 0.49432 1.00000
  Mg6 Mg 0.14617 0.20199 0.50568 1.00000
  Mg7 Mg 0.85383 0.49432 0.79801 1.00000
  Mg8 Mg 0.14617 0.50568 0.20199 1.00000
Get direct link