Navigation

HEAS Data Platform · Materials Science Database

Ba2LiMg3

Alexandria ALEX

Alex-ID: agm033012702 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2LiMg3
Alex-ID
agm033012702
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
425.98
ų
Cell a
11.1738
Å
Cell b
10.4555
Å
Cell c
6.8306
Å
α angle
77.42
°
β angle
65.96
°
γ angle
36.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiMg3
Ba
4.00 · 33.3%
Li
2.00 · 16.7%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-21.0723
eV
Raw total energy
-21.0723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.5716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2550_spg2

Decomposition

Li3Mg Ba BaMg2

Computed at

2025-04-14 02:45:21

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: agm033012702).

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 agm033012702
data_agm033012702
_cell_length_a     11.17384
_cell_length_b     10.45550
_cell_length_c     6.83056
_cell_angle_alpha  77.41598
_cell_angle_beta   65.95619
_cell_angle_gamma  36.62783
_cell_volume       425.98321
_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 0.25000 0.25000 0.25000 1.00000
  Ba2 Ba 0.25111 0.74889 0.74889 1.00000
  Ba3 Ba 0.75000 0.75000 0.75000 1.00000
  Ba4 Ba 0.74889 0.25111 0.25111 1.00000
  Li1 Li 0.33290 0.33290 0.66710 1.00000
  Li2 Li 0.66710 0.66710 0.33290 1.00000
  Mg1 Mg 0.16639 0.66665 0.33335 1.00000
  Mg2 Mg 0.33335 0.83361 0.16639 1.00000
  Mg3 Mg 0.83361 0.33335 0.66665 1.00000
  Mg4 Mg 0.66665 0.16639 0.83361 1.00000
  Mg5 Mg 0.83300 0.83300 0.16700 1.00000
  Mg6 Mg 0.16700 0.16700 0.83300 1.00000
Get direct link