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Li4Ac3Mg4

Alexandria ALEX

Alex-ID: agm005707449 · Space group: Immm (#71)

Basic Information

Formula
Li4Ac3Mg4
Alex-ID
agm005707449
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
320.66
ų
Cell a
5.4342
Å
Cell b
7.3983
Å
Cell c
9.2023
Å
α angle
113.70
°
β angle
107.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ac3Mg4
Li
4.00 · 36.4%
Ac
3.00 · 27.3%
Mg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
0.0323
eV/atom
Corrected total energy
-26.0035
eV
Raw total energy
-26.0035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

AcMg2 Li Ac

Computed at

2023-06-29 20:41:33.425444

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: agm005707449).

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 agm005707449
data_agm005707449
_cell_length_a     5.43421
_cell_length_b     7.39833
_cell_length_c     9.20228
_cell_angle_alpha  113.70225
_cell_angle_beta   107.17338
_cell_angle_gamma  90.00000
_cell_volume       320.66479
_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 0.32899 0.14270 0.65798 1.00000
  Li2 Li 0.67101 0.48473 0.34202 1.00000
  Li3 Li 0.67101 0.85730 0.34202 1.00000
  Li4 Li 0.32899 0.51527 0.65798 1.00000
  Ac1 Ac 0.12597 0.12597 0.25195 1.00000
  Ac2 Ac 0.87403 0.87403 0.74805 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.21839 0.71839 0.43677 1.00000
  Mg2 Mg 0.78161 0.28161 0.56323 1.00000
  Mg3 Mg 0.50000 0.80396 1.00000 1.00000
  Mg4 Mg 0.50000 0.19604 0.00000 1.00000
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