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Ba2Li5Mg

Alexandria ALEX

Alex-ID: agm005987656 · Space group: Amm2 (#38)

Basic Information

Formula
Ba2Li5Mg
Alex-ID
agm005987656
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
258.08
ų
Cell a
8.1877
Å
Cell b
8.1876
Å
Cell c
9.6448
Å
α angle
56.19
°
β angle
148.09
°
γ angle
130.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li5Mg
Ba
2.00 · 25.0%
Li
5.00 · 62.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
0.0369
eV/atom
Corrected total energy
-14.7139
eV
Raw total energy
-14.7139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1248_spg38

Decomposition

Li3Mg Ba Li

Computed at

2023-08-28 11:34:35

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: agm005987656).

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 agm005987656
data_agm005987656
_cell_length_a     8.18767
_cell_length_b     8.18759
_cell_length_c     9.64478
_cell_angle_alpha  56.18625
_cell_angle_beta   148.08884
_cell_angle_gamma  130.96470
_cell_volume       258.07822
_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
  Ba1 Ba 0.53611 0.74174 0.27784 1.00000
  Ba2 Ba 0.46030 0.31768 0.77800 1.00000
  Li1 Li 0.03224 0.70028 0.27836 1.00000
  Li2 Li 0.57807 0.24613 0.27837 1.00000
  Li3 Li 0.41800 0.80779 0.77738 1.00000
  Li4 Li 0.96959 0.35939 0.77738 1.00000
  Li5 Li 0.16085 0.11577 0.27661 1.00000
  Mg1 Mg 0.84485 0.93422 0.77907 1.00000
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