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Ba2Li4Mg5

Alexandria ALEX

Alex-ID: agm003364985 · Space group: Immm (#71)

Basic Information

Formula
Ba2Li4Mg5
Alex-ID
agm003364985
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
313.92
ų
Cell a
6.3561
Å
Cell b
7.7285
Å
Cell c
7.7280
Å
α angle
75.51
°
β angle
65.72
°
γ angle
65.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li4Mg5
Ba
2.00 · 18.2%
Li
4.00 · 36.4%
Mg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
0.0111
eV/atom
Corrected total energy
-19.3517
eV
Raw total energy
-19.3517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
7.1102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_152_spg71

Decomposition

Li3Mg Ba BaMg2

Computed at

2022-02-05 07:52:08.866395

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: agm003364985).

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 agm003364985
data_agm003364985
_cell_length_a     6.35606
_cell_length_b     7.72854
_cell_length_c     7.72802
_cell_angle_alpha  75.51304
_cell_angle_beta   65.71759
_cell_angle_gamma  65.71932
_cell_volume       313.92394
_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 0.30341 0.69663 0.69654 1.00000
  Ba2 Ba 0.69659 0.30337 0.30346 1.00000
  Li1 Li 0.24489 0.09610 0.41413 1.00000
  Li2 Li 0.75511 0.90390 0.58587 1.00000
  Li3 Li 0.75516 0.58570 0.90397 1.00000
  Li4 Li 0.24484 0.41430 0.09603 1.00000
  Mg1 Mg 0.24738 0.18211 0.81794 1.00000
  Mg2 Mg 0.75262 0.81789 0.18206 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  Mg4 Mg 0.75256 0.18211 0.81794 1.00000
  Mg5 Mg 0.24744 0.81789 0.18206 1.00000
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