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LiAcMgSi2

Alexandria ALEX

Alex-ID: agm005018918 · Space group: I-4m2 (#119)

Basic Information

Formula
LiAcMgSi2
Alex-ID
agm005018918
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
109.62
ų
Cell a
4.4304
Å
Cell b
4.4304
Å
Cell c
6.4035
Å
α angle
110.24
°
β angle
110.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcMgSi2
Li
1.00 · 20.0%
Ac
1.00 · 20.0%
Mg
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.4399
eV/atom
Corrected total energy
-20.6623
eV
Raw total energy
-20.6623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

LiAc(MgSi)2 LiAcSi2

Computed at

2022-07-04 12:16:23.044933

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: agm005018918).

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 agm005018918
data_agm005018918
_cell_length_a     4.43036
_cell_length_b     4.43036
_cell_length_c     6.40351
_cell_angle_alpha  110.23869
_cell_angle_beta   110.23869
_cell_angle_gamma  90.00000
_cell_volume       109.62033
_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 0.25000 0.75000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.60846 0.60846 0.21691 1.00000
  Si2 Si 0.39154 0.39154 0.78309 1.00000
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