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Li3(MgCd3)2

Alexandria ALEX

Alex-ID: agm003347751 · Space group: I4/mmm (#139)

Basic Information

Formula
Li3(MgCd3)2
Alex-ID
agm003347751
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
244.20
ų
Cell a
4.2404
Å
Cell b
4.2404
Å
Cell c
13.9081
Å
α angle
98.77
°
β angle
98.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(MgCd3)2
Li
3.00 · 27.3%
Mg
2.00 · 18.2%
Cd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.0265
eV/atom
Corrected total energy
-14.7636
eV
Raw total energy
-14.7636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_167_spg139

Decomposition

Li2MgCd3 LiMgCd2 LiCd3

Computed at

2022-02-02 17:48:48.561440

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: agm003347751).

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 agm003347751
data_agm003347751
_cell_length_a     4.24042
_cell_length_b     4.24042
_cell_length_c     13.90807
_cell_angle_alpha  98.76863
_cell_angle_beta   98.76863
_cell_angle_gamma  90.00000
_cell_volume       244.20288
_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 0.00000 0.00000 1.00000
  Li2 Li 0.86947 0.86947 0.73893 1.00000
  Li3 Li 0.13053 0.13053 0.26107 1.00000
  Mg1 Mg 0.33987 0.33987 0.67973 1.00000
  Mg2 Mg 0.66013 0.66013 0.32027 1.00000
  Cd1 Cd 0.06554 0.56554 0.13109 1.00000
  Cd2 Cd 0.56554 0.06554 0.13109 1.00000
  Cd3 Cd 0.93446 0.43446 0.86891 1.00000
  Cd4 Cd 0.43446 0.93446 0.86891 1.00000
  Cd5 Cd 0.77125 0.77125 0.54249 1.00000
  Cd6 Cd 0.22875 0.22875 0.45751 1.00000
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