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Li8(MgCd)3

Alexandria ALEX

Alex-ID: agm005695741 · Space group: Immm (#71)

Basic Information

Formula
Li8(MgCd)3
Alex-ID
agm005695741
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
277.30
ų
Cell a
4.7893
Å
Cell b
12.4715
Å
Cell c
8.1347
Å
α angle
140.05
°
β angle
107.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8(MgCd)3
Li
8.00 · 57.1%
Mg
3.00 · 21.4%
Cd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.0980
eV/atom
Corrected total energy
-24.2370
eV
Raw total energy
-24.2370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
5.8394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Li2MgCd Li3Cd Li3Mg5

Computed at

2023-06-29 10:13:25.298167

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: agm005695741).

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 agm005695741
data_agm005695741
_cell_length_a     4.78931
_cell_length_b     12.47154
_cell_length_c     8.13469
_cell_angle_alpha  140.04641
_cell_angle_beta   107.12009
_cell_angle_gamma  90.00000
_cell_volume       277.30446
_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 0.34579 0.13023 0.69159 1.00000
  Li2 Li 0.65421 0.86977 0.30841 1.00000
  Li3 Li 0.34579 0.56136 0.69159 1.00000
  Li4 Li 0.65421 0.43864 0.30841 1.00000
  Li5 Li 0.15860 0.76159 0.31720 1.00000
  Li6 Li 0.84140 0.23841 0.68280 1.00000
  Li7 Li 0.15860 0.55561 0.31720 1.00000
  Li8 Li 0.84140 0.44439 0.68280 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 1.00000 0.81666 1.00000 1.00000
  Mg3 Mg 0.00000 0.18334 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.19673 0.19673 0.39347 1.00000
  Cd3 Cd 0.80327 0.80327 0.60653 1.00000
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