Navigation

HEAS Data Platform · Materials Science Database

BaLiMg2

Alexandria ALEX

Alex-ID: agm005681287 · Space group: R-3m (#166)

Basic Information

Formula
BaLiMg2
Alex-ID
agm005681287
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.75
ų
Cell a
6.4498
Å
Cell b
6.4498
Å
Cell c
11.0486
Å
α angle
73.03
°
β angle
73.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiMg2
Ba
3.00 · 25.0%
Li
3.00 · 25.0%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.0451
eV/atom
Corrected total energy
-21.6190
eV
Raw total energy
-21.6190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_281_spg166

Decomposition

Li3Mg Ba BaMg2

Computed at

2023-07-12 05:18:00.492633

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: agm005681287).

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 agm005681287
data_agm005681287
_cell_length_a     6.44979
_cell_length_b     6.44979
_cell_length_c     11.04857
_cell_angle_alpha  73.02924
_cell_angle_beta   73.02924
_cell_angle_gamma  60.00000
_cell_volume       374.75222
_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 0.85744 0.85744 0.42767 1.00000
  Ba2 Ba 0.14256 0.14256 0.57233 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.66676 0.66676 0.99973 1.00000
  Li2 Li 0.33324 0.33324 0.00027 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.42197 0.42197 0.23688 1.00000
  Mg2 Mg 0.91918 0.42197 0.23688 1.00000
  Mg3 Mg 0.42197 0.91918 0.23688 1.00000
  Mg4 Mg 0.57803 0.57803 0.76312 1.00000
  Mg5 Mg 0.57803 0.08082 0.76312 1.00000
  Mg6 Mg 0.08082 0.57803 0.76312 1.00000
Get direct link