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Li2Mg8Cd3

Alexandria ALEX

Alex-ID: agm005646987 · Space group: P-1 (#2)

Basic Information

Formula
Li2Mg8Cd3
Alex-ID
agm005646987
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
284.88
ų
Cell a
5.3571
Å
Cell b
6.1977
Å
Cell c
10.9709
Å
α angle
102.49
°
β angle
108.48
°
γ angle
55.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg8Cd3
Li
2.00 · 15.4%
Mg
8.00 · 61.5%
Cd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.0535
eV/atom
Corrected total energy
-20.0502
eV
Raw total energy
-20.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0932
eV
DOS at Fermi level
4.1130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_392_spg2

Decomposition

Mg3Cd LiMg2Cd Mg

Computed at

2023-06-16 00:14:01.648979

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: agm005646987).

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 agm005646987
data_agm005646987
_cell_length_a     5.35705
_cell_length_b     6.19766
_cell_length_c     10.97095
_cell_angle_alpha  102.49176
_cell_angle_beta   108.48232
_cell_angle_gamma  55.64688
_cell_volume       284.87843
_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 0.38467 0.40269 0.87327 1.00000
  Li2 Li 0.61533 0.59731 0.12673 1.00000
  Mg1 Mg 0.43021 0.20687 0.10743 1.00000
  Mg2 Mg 0.56979 0.79313 0.89257 1.00000
  Mg3 Mg 0.30333 0.75527 0.58029 1.00000
  Mg4 Mg 0.90086 0.26647 0.74602 1.00000
  Mg5 Mg 0.29516 0.25957 0.58357 1.00000
  Mg6 Mg 0.09914 0.73353 0.25398 1.00000
  Mg7 Mg 0.69667 0.24473 0.41971 1.00000
  Mg8 Mg 0.70484 0.74043 0.41643 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.12545 0.21654 0.28897 1.00000
  Cd3 Cd 0.87455 0.78346 0.71103 1.00000
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