Navigation

HEAS Data Platform · Materials Science Database

Li10MgCd4

Alexandria ALEX

Alex-ID: agm005998967 · Space group: I4/m (#87)

Basic Information

Formula
Li10MgCd4
Alex-ID
agm005998967
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
353.76
ų
Cell a
5.7269
Å
Cell b
8.3648
Å
Cell c
8.3649
Å
α angle
83.27
°
β angle
69.98
°
γ angle
69.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li10MgCd4
Li
10.00 · 66.7%
Mg
1.00 · 6.7%
Cd
4.00 · 26.7%

Energy & Stability

Energy above hull
0.2566
eV/atom
Formation energy
0.0754
eV/atom
Corrected total energy
-23.2959
eV
Raw total energy
-23.2959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Li2MgCd Li2Cd Li3Cd

Computed at

2023-08-08 08:02:41.270757

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: agm005998967).

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 agm005998967
data_agm005998967
_cell_length_a     5.72686
_cell_length_b     8.36485
_cell_length_c     8.36485
_cell_angle_alpha  83.27056
_cell_angle_beta   69.98189
_cell_angle_gamma  69.98189
_cell_volume       353.75678
_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 0.25000 0.50000 0.50000 1.00000
  Li2 Li 0.63761 0.32629 0.90250 1.00000
  Li3 Li 0.03610 0.09750 0.32629 1.00000
  Li4 Li 0.45989 0.90250 0.67371 1.00000
  Li5 Li 0.86640 0.67371 0.09750 1.00000
  Li6 Li 0.36239 0.67371 0.09750 1.00000
  Li7 Li 0.75000 0.50000 0.50000 1.00000
  Li8 Li 0.13360 0.32629 0.90250 1.00000
  Li9 Li 0.54011 0.09750 0.32629 1.00000
  Li10 Li 0.96390 0.90250 0.67371 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.41334 0.79255 0.38077 1.00000
  Cd2 Cd 0.79411 0.61923 0.79255 1.00000
  Cd3 Cd 0.20589 0.38077 0.20745 1.00000
  Cd4 Cd 0.58666 0.20745 0.61923 1.00000
Get direct link