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LaMg2Cd3

Alexandria ALEX

Alex-ID: agm033476883 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
LaMg2Cd3
Alex-ID
agm033476883
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
149.54
ų
Cell a
5.0055
Å
Cell b
5.0055
Å
Cell c
6.8918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMg2Cd3
La
1.00 · 16.7%
Mg
2.00 · 33.3%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.2311
eV/atom
Corrected total energy
-12.2737
eV
Raw total energy
-12.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

La2Mg5Cd12 La(Mg2Cd)4 LaMgCd2

Computed at

2025-04-13 16:32:15

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: agm033476883).

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 agm033476883
data_agm033476883
_cell_length_a     5.00553
_cell_length_b     5.00553
_cell_length_c     6.89181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.54236
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66667 0.33333 0.31207 1.00000
  Mg2 Mg 0.33333 0.66667 0.68793 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.66667 0.33333 0.76696 1.00000
  Cd3 Cd 0.33333 0.66667 0.23304 1.00000
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