Navigation

HEAS Data Platform · Materials Science Database

Li8(CaMg)3

Alexandria ALEX

Alex-ID: agm005689512 · Space group: Immm (#71)

Basic Information

Formula
Li8(CaMg)3
Alex-ID
agm005689512
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
356.26
ų
Cell a
4.8322
Å
Cell b
9.1899
Å
Cell c
9.1899
Å
α angle
66.90
°
β angle
74.76
°
γ angle
74.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8(CaMg)3
Li
8.00 · 57.1%
Ca
3.00 · 21.4%
Mg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-26.0549
eV
Raw total energy
-26.0549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
8.3228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

LiCaMg Li

Computed at

2023-06-29 10:12:01.959702

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: agm005689512).

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 agm005689512
data_agm005689512
_cell_length_a     4.83219
_cell_length_b     9.18993
_cell_length_c     9.18993
_cell_angle_alpha  66.90119
_cell_angle_beta   74.75740
_cell_angle_gamma  74.75740
_cell_volume       356.26144
_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 0.63061 0.09356 0.64523 1.00000
  Li2 Li 0.36939 0.90644 0.35477 1.00000
  Li3 Li 0.63061 0.64523 0.09356 1.00000
  Li4 Li 0.36939 0.35477 0.90644 1.00000
  Li5 Li 0.82183 0.82009 0.53624 1.00000
  Li6 Li 0.17817 0.17991 0.46376 1.00000
  Li7 Li 0.82183 0.53624 0.82009 1.00000
  Li8 Li 0.17817 0.46376 0.17991 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.81167 0.18833 0.18833 1.00000
  Ca3 Ca 0.18833 0.81167 0.81167 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.78560 0.21440 1.00000
  Mg3 Mg 1.00000 0.21440 0.78560 1.00000
Get direct link