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Li3(Ca4Mg)2

Alexandria ALEX

Alex-ID: agm005633763 · Space group: C2/m (#12)

Basic Information

Formula
Li3(Ca4Mg)2
Alex-ID
agm005633763
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.53
ų
Cell a
6.7346
Å
Cell b
9.5009
Å
Cell c
9.5009
Å
α angle
66.56
°
β angle
61.58
°
γ angle
61.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(Ca4Mg)2
Li
3.00 · 23.1%
Ca
8.00 · 61.5%
Mg
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
0.0462
eV/atom
Corrected total energy
-24.3460
eV
Raw total energy
-24.3460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_201_spg12

Decomposition

Li3Ca2Mg LiCaMg Ca

Computed at

2023-06-16 00:41:15.906698

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: agm005633763).

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 agm005633763
data_agm005633763
_cell_length_a     6.73457
_cell_length_b     9.50095
_cell_length_c     9.50095
_cell_angle_alpha  66.56302
_cell_angle_beta   61.57771
_cell_angle_gamma  61.57772
_cell_volume       458.53413
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.28123 0.71877 1.00000
  Li3 Li 1.00000 0.71877 0.28123 1.00000
  Ca1 Ca 0.17183 0.60381 0.60381 1.00000
  Ca2 Ca 0.82817 0.39619 0.39619 1.00000
  Ca3 Ca 0.91140 0.13478 0.13478 1.00000
  Ca4 Ca 0.08860 0.86522 0.86522 1.00000
  Ca5 Ca 0.63462 0.62324 0.02598 1.00000
  Ca6 Ca 0.63462 0.02598 0.62324 1.00000
  Ca7 Ca 0.36538 0.97402 0.37676 1.00000
  Ca8 Ca 0.36538 0.37676 0.97402 1.00000
  Mg1 Mg 0.36454 0.35669 0.35669 1.00000
  Mg2 Mg 0.63546 0.64331 0.64331 1.00000
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