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Li5CaMg7

Alexandria ALEX

Alex-ID: agm003679964 · Space group: Imm2 (#44)

Basic Information

Formula
Li5CaMg7
Alex-ID
agm003679964
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
294.48
ų
Cell a
5.5291
Å
Cell b
7.8041
Å
Cell c
7.8041
Å
α angle
82.44
°
β angle
69.25
°
γ angle
69.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5CaMg7
Li
5.00 · 38.5%
Ca
1.00 · 7.7%
Mg
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.0425
eV/atom
Corrected total energy
-23.2860
eV
Raw total energy
-23.2860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

CaMg2 LiMg

Computed at

2022-04-10 06:52:27.292948

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: agm003679964).

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 agm003679964
data_agm003679964
_cell_length_a     5.52910
_cell_length_b     7.80415
_cell_length_c     7.80415
_cell_angle_alpha  82.43787
_cell_angle_beta   69.25305
_cell_angle_gamma  69.25305
_cell_volume       294.48387
_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 0.50001 0.99861 0.50184 1.00000
  Li2 Li 0.99954 0.99861 0.50184 1.00000
  Li3 Li 0.50001 0.50184 0.99861 1.00000
  Li4 Li 0.99954 0.50184 0.99861 1.00000
  Li5 Li 0.72009 0.77991 0.77991 1.00000
  Ca1 Ca 0.00018 0.99982 0.99982 1.00000
  Mg1 Mg 0.64520 0.35480 0.35480 1.00000
  Mg2 Mg 0.35227 0.64773 0.64773 1.00000
  Mg3 Mg 0.99971 0.35377 0.64682 1.00000
  Mg4 Mg 0.99971 0.64682 0.35377 1.00000
  Mg5 Mg 0.28197 0.21803 0.21803 1.00000
  Mg6 Mg 0.50088 0.78730 0.21094 1.00000
  Mg7 Mg 0.50088 0.21094 0.78730 1.00000
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