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Li2Ca3Mg4

Alexandria ALEX

Alex-ID: agm005652267 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ca3Mg4
Alex-ID
agm005652267
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.73
ų
Cell a
4.8727
Å
Cell b
6.1831
Å
Cell c
9.5642
Å
α angle
106.59
°
β angle
90.00
°
γ angle
113.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca3Mg4
Li
2.00 · 22.2%
Ca
3.00 · 33.3%
Mg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.0250
eV/atom
Corrected total energy
-16.4372
eV
Raw total energy
-16.4372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.0349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1081_spg12

Decomposition

LiCa2Mg3 LiCaMg

Computed at

2023-06-27 08:42:57.372861

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: agm005652267).

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 agm005652267
data_agm005652267
_cell_length_a     4.87271
_cell_length_b     6.18313
_cell_length_c     9.56415
_cell_angle_alpha  106.59425
_cell_angle_beta   90.00000
_cell_angle_gamma  113.20570
_cell_volume       251.73130
_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 0.23162 0.46324 0.28140 1.00000
  Li2 Li 0.76838 0.53676 0.71860 1.00000
  Ca1 Ca 0.48745 0.97491 0.69846 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.51255 0.02509 0.30154 1.00000
  Mg1 Mg 0.72864 0.45728 0.09075 1.00000
  Mg2 Mg 0.15810 0.31621 0.55446 1.00000
  Mg3 Mg 0.84190 0.68379 0.44554 1.00000
  Mg4 Mg 0.27136 0.54272 0.90925 1.00000
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