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Li3MgBi3

Alexandria ALEX

Alex-ID: agm005992486 · Space group: Cmmm (#65)

Basic Information

Formula
Li3MgBi3
Alex-ID
agm005992486
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
368.64
ų
Cell a
6.7718
Å
Cell b
6.7718
Å
Cell c
8.0432
Å
α angle
90.03
°
β angle
90.03
°
γ angle
88.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MgBi3
Li
6.00 · 42.9%
Mg
2.00 · 14.3%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-41.9395
eV
Raw total energy
-41.9395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
2.4538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

LiMgBi LiBi

Computed at

2023-08-06 04:33:41.899673

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: agm005992486).

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 agm005992486
data_agm005992486
_cell_length_a     6.77182
_cell_length_b     6.77182
_cell_length_c     8.04321
_cell_angle_alpha  90.03220
_cell_angle_beta   90.03220
_cell_angle_gamma  88.10084
_cell_volume       368.63905
_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 0.24324 0.24324 0.50040 1.00000
  Li2 Li 0.25012 0.74988 0.50000 1.00000
  Li3 Li 0.74988 0.25012 0.50000 1.00000
  Li4 Li 0.24903 0.75097 0.00000 1.00000
  Li5 Li 0.75097 0.24903 1.00000 1.00000
  Li6 Li 0.75676 0.75676 0.49960 1.00000
  Mg1 Mg 0.25612 0.25612 0.99979 1.00000
  Mg2 Mg 0.74388 0.74388 0.00021 1.00000
  Bi1 Bi 0.99984 0.99984 0.74871 1.00000
  Bi2 Bi 0.50000 0.00030 0.25311 1.00000
  Bi3 Bi 0.00030 0.50000 0.25311 1.00000
  Bi4 Bi 0.50000 0.99970 0.74689 1.00000
  Bi5 Bi 0.99970 0.50000 0.74689 1.00000
  Bi6 Bi 0.00016 0.00016 0.25129 1.00000
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