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LiLaMg5Cd2

Alexandria ALEX

Alex-ID: agm005170478 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiLaMg5Cd2
Alex-ID
agm005170478
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
243.39
ų
Cell a
5.0841
Å
Cell b
5.0841
Å
Cell c
9.4163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaMg5Cd2
Li
1.00 · 11.1%
La
1.00 · 11.1%
Mg
5.00 · 55.6%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2267
eV/atom
Formation energy
0.0429
eV/atom
Corrected total energy
-16.2757
eV
Raw total energy
-16.2757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

La2Mg17 La2(MgCd)3 LaMg3 LiMg2Cd

Computed at

2023-01-09 12:47:32.359900

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: agm005170478).

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 agm005170478
data_agm005170478
_cell_length_a     5.08407
_cell_length_b     5.08407
_cell_length_c     9.41631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.39080
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.50000 0.27251 1.00000
  Mg2 Mg 0.50000 0.00000 0.27251 1.00000
  Mg3 Mg 0.00000 0.50000 0.72749 1.00000
  Mg4 Mg 0.50000 0.00000 0.72749 1.00000
  Mg5 Mg 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.14513 1.00000
  Cd2 Cd 0.50000 0.50000 0.85487 1.00000
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