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Li4CaMg6

Alexandria ALEX

Alex-ID: agm003662277 · Space group: I-42m (#121)

Basic Information

Formula
Li4CaMg6
Alex-ID
agm003662277
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
265.88
ų
Cell a
7.2613
Å
Cell b
7.2613
Å
Cell c
7.2613
Å
α angle
88.03
°
β angle
121.14
°
γ angle
121.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CaMg6
Li
4.00 · 36.4%
Ca
1.00 · 9.1%
Mg
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-18.2148
eV
Raw total energy
-18.2148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
5.9638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

CaMg2 LiMg

Computed at

2022-04-08 11:36:48.595980

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: agm003662277).

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 agm003662277
data_agm003662277
_cell_length_a     7.26128
_cell_length_b     7.26128
_cell_length_c     7.26128
_cell_angle_alpha  88.03199
_cell_angle_beta   121.14266
_cell_angle_gamma  121.14266
_cell_volume       265.87655
_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 0.00000 0.27451 0.57737 1.00000
  Li2 Li 0.69715 0.42263 0.42263 1.00000
  Li3 Li 0.00000 0.57737 0.27451 1.00000
  Li4 Li 0.30285 0.72549 0.72549 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 1.00000 0.90871 0.50277 1.00000
  Mg2 Mg 1.00000 0.50277 0.90871 1.00000
  Mg3 Mg 0.59406 0.09129 0.09129 1.00000
  Mg4 Mg 0.50000 0.00000 0.50000 1.00000
  Mg5 Mg 0.40594 0.49723 0.49723 1.00000
  Mg6 Mg 0.50000 0.50000 0.00000 1.00000
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