Navigation

HEAS Data Platform · Materials Science Database

LaMg6Cd

Alexandria ALEX

Alex-ID: agm005281815 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
LaMg6Cd
Alex-ID
agm005281815
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
206.02
ų
Cell a
7.3710
Å
Cell b
7.3710
Å
Cell c
4.9524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMg6Cd
La
1.00 · 12.5%
Mg
6.00 · 75.0%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.0352
eV/atom
Corrected total energy
-15.6998
eV
Raw total energy
-15.6998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_548_spg38

Decomposition

La2(Mg3Cd)3 LaMg11Cd La2Mg17

Computed at

2023-05-07 07:08:44.647225

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: agm005281815).

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 agm005281815
data_agm005281815
_cell_length_a     7.37104
_cell_length_b     7.37104
_cell_length_c     4.95238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.03515
_cell_volume       206.01634
_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 0.79897 0.20103 0.00000 1.00000
  Mg1 Mg 0.82497 0.69346 0.00000 1.00000
  Mg2 Mg 0.30654 0.17503 0.00000 1.00000
  Mg3 Mg 0.68285 0.82865 0.50000 1.00000
  Mg4 Mg 0.17135 0.31715 0.50000 1.00000
  Mg5 Mg 0.63382 0.36618 0.50000 1.00000
  Mg6 Mg 0.20887 0.79113 0.50000 1.00000
  Cd1 Cd 0.37264 0.62736 0.00000 1.00000
Get direct link