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Li12Mg5Cd2

Alexandria ALEX

Alex-ID: agm005674926 · Space group: Immm (#71)

Basic Information

Formula
Li12Mg5Cd2
Alex-ID
agm005674926
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
386.53
ų
Cell a
4.6779
Å
Cell b
10.9944
Å
Cell c
10.9944
Å
α angle
44.70
°
β angle
77.42
°
γ angle
77.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Mg5Cd2
Li
12.00 · 63.2%
Mg
5.00 · 26.3%
Cd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-34.0770
eV
Raw total energy
-34.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
7.1866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_247_spg12

Decomposition

LiMg Li3Mg2 Li3Cd

Computed at

2023-06-25 22:02:45.294867

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: agm005674926).

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 agm005674926
data_agm005674926
_cell_length_a     4.67786
_cell_length_b     10.99437
_cell_length_c     10.99437
_cell_angle_alpha  44.69713
_cell_angle_beta   77.42344
_cell_angle_gamma  77.42345
_cell_volume       386.52953
_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 0.10064 0.89911 0.89911 1.00000
  Li2 Li 0.19080 0.54229 0.07415 1.00000
  Li3 Li 0.19080 0.07415 0.54229 1.00000
  Li4 Li 0.58590 0.62662 0.20190 1.00000
  Li5 Li 0.58590 0.20190 0.62662 1.00000
  Li6 Li 0.08458 0.41462 0.41462 1.00000
  Li7 Li 0.91542 0.58538 0.58538 1.00000
  Li8 Li 0.41410 0.37338 0.79810 1.00000
  Li9 Li 0.41410 0.79810 0.37338 1.00000
  Li10 Li 0.80920 0.45771 0.92585 1.00000
  Li11 Li 0.80920 0.92585 0.45771 1.00000
  Li12 Li 0.89936 0.10089 0.10089 1.00000
  Mg1 Mg 0.30949 0.18951 0.18951 1.00000
  Mg2 Mg 0.70373 0.29318 0.29318 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.29627 0.70682 0.70682 1.00000
  Mg5 Mg 0.69051 0.81049 0.81049 1.00000
  Cd1 Cd 0.00000 0.23083 0.76917 1.00000
  Cd2 Cd 1.00000 0.76917 0.23083 1.00000
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