Li5(Mg3Cd)2

Alexandria ALEX

Alex-ID: agm005654096 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Li5(Mg3Cd)2

Alex-ID

agm005654096

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

548.21

Å³

Cell a

3.1204

Cell b

10.0342

Cell c

17.5088

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li5(Mg3Cd)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0755

eV/atom

Formation energy

-0.0555

eV/atom

Corrected total energy

-43.4114

Raw total energy

-43.4114

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.1230

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_56_spg55

Decomposition

Li2Mg2Cd LiMg2Cd Li3Mg5

Computed at

2023-06-20 02:20:55.906246

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: agm005654096).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005654096
data_agm005654096
_cell_length_a     3.12036
_cell_length_b     10.03419
_cell_length_c     17.50883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       548.20698
_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 0.30497 0.44411 1.00000
  Li2 Li 0.50000 0.69503 0.55589 1.00000
  Li3 Li 0.50000 0.80497 0.05589 1.00000
  Li4 Li 0.50000 0.19503 0.94411 1.00000
  Li5 Li 0.50000 0.58998 0.27343 1.00000
  Li6 Li 0.50000 0.41002 0.72657 1.00000
  Li7 Li 0.50000 0.08998 0.22657 1.00000
  Li8 Li 0.50000 0.91002 0.77343 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.08387 0.36686 1.00000
  Mg2 Mg 0.00000 0.91613 0.63314 1.00000
  Mg3 Mg 0.00000 0.58387 0.13314 1.00000
  Mg4 Mg 0.00000 0.41613 0.86686 1.00000
  Mg5 Mg 0.50000 0.32011 0.13081 1.00000
  Mg6 Mg 0.50000 0.67989 0.86919 1.00000
  Mg7 Mg 0.50000 0.82011 0.36919 1.00000
  Mg8 Mg 0.50000 0.17989 0.63081 1.00000
  Mg9 Mg 0.00000 0.56234 0.41865 1.00000
  Mg10 Mg 0.00000 0.43766 0.58135 1.00000
  Mg11 Mg 0.00000 0.06234 0.08135 1.00000
  Mg12 Mg 0.00000 0.93766 0.91865 1.00000
  Cd1 Cd 0.00000 0.34429 0.28761 1.00000
  Cd2 Cd 0.00000 0.65571 0.71239 1.00000
  Cd3 Cd 0.00000 0.84429 0.21239 1.00000
  Cd4 Cd 0.00000 0.15571 0.78761 1.00000

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