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LiMg4Cd7

Alexandria ALEX

Alex-ID: agm003665752 · Space group: C2/m (#12)

Basic Information

Formula
LiMg4Cd7
Alex-ID
agm003665752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.87
ų
Cell a
5.2228
Å
Cell b
8.7635
Å
Cell c
7.3456
Å
α angle
106.11
°
β angle
69.18
°
γ angle
72.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg4Cd7
Li
1.00 · 8.3%
Mg
4.00 · 33.3%
Cd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.0199
eV/atom
Corrected total energy
-14.9959
eV
Raw total energy
-14.9959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_106_spg12

Decomposition

LiCd3 MgCd

Computed at

2022-04-20 11:13:13.759858

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: agm003665752).

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 agm003665752
data_agm003665752
_cell_length_a     5.22276
_cell_length_b     8.76353
_cell_length_c     7.34559
_cell_angle_alpha  106.10523
_cell_angle_beta   69.17571
_cell_angle_gamma  72.66352
_cell_volume       270.87045
_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
  Mg1 Mg 0.66241 0.14516 0.53001 1.00000
  Mg2 Mg 0.33759 0.85484 0.46999 1.00000
  Mg3 Mg 0.70662 0.61689 0.96987 1.00000
  Mg4 Mg 0.29338 0.38311 0.03013 1.00000
  Cd1 Cd 0.86700 0.69644 0.56957 1.00000
  Cd2 Cd 0.13300 0.30356 0.43043 1.00000
  Cd3 Cd 0.00539 0.78378 0.20544 1.00000
  Cd4 Cd 0.99461 0.21622 0.79456 1.00000
  Cd5 Cd 0.34053 0.58704 0.73190 1.00000
  Cd6 Cd 0.50000 0.00000 0.00000 1.00000
  Cd7 Cd 0.65947 0.41296 0.26810 1.00000
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