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Li2CaMg6

Alexandria ALEX

Alex-ID: agm005808920 · Space group: C2/c (#15)

Basic Information

Formula
Li2CaMg6
Alex-ID
agm005808920
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
433.08
ų
Cell a
5.3745
Å
Cell b
9.3120
Å
Cell c
9.3120
Å
α angle
69.91
°
β angle
83.19
°
γ angle
83.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaMg6
Li
4.00 · 22.2%
Ca
2.00 · 11.1%
Mg
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-30.8043
eV
Raw total energy
-30.8043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
8.1434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

LiMg2 CaMg2

Computed at

2023-07-08 12:08:37.853920

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: agm005808920).

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 agm005808920
data_agm005808920
_cell_length_a     5.37450
_cell_length_b     9.31203
_cell_length_c     9.31204
_cell_angle_alpha  69.90790
_cell_angle_beta   83.19068
_cell_angle_gamma  83.19080
_cell_volume       433.07785
_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 0.39114 0.52847 0.78776 1.00000
  Li2 Li 0.10886 0.21224 0.47153 1.00000
  Li3 Li 0.60886 0.47153 0.21224 1.00000
  Li4 Li 0.89114 0.78776 0.52847 1.00000
  Ca1 Ca 0.25000 0.12174 0.87826 1.00000
  Ca2 Ca 0.75000 0.87826 0.12174 1.00000
  Mg1 Mg 0.45742 0.67000 0.44848 1.00000
  Mg2 Mg 0.04258 0.55152 0.33000 1.00000
  Mg3 Mg 0.54258 0.33000 0.55152 1.00000
  Mg4 Mg 0.95742 0.44848 0.67000 1.00000
  Mg5 Mg 0.66190 0.11610 0.35646 1.00000
  Mg6 Mg 0.83810 0.64354 0.88390 1.00000
  Mg7 Mg 0.33810 0.88390 0.64354 1.00000
  Mg8 Mg 0.16190 0.35646 0.11610 1.00000
  Mg9 Mg 0.29984 0.72621 0.00486 1.00000
  Mg10 Mg 0.20016 0.99514 0.27379 1.00000
  Mg11 Mg 0.70016 0.27379 0.99514 1.00000
  Mg12 Mg 0.79984 0.00486 0.72621 1.00000
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