Navigation

HEAS Data Platform · Materials Science Database

La3Mg3Cd2

Alexandria ALEX

Alex-ID: agm009017349 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La3Mg3Cd2
Alex-ID
agm009017349
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
242.70
ų
Cell a
7.6139
Å
Cell b
7.6139
Å
Cell c
4.8342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mg3Cd2
La
3.00 · 37.5%
Mg
3.00 · 37.5%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.1294
eV/atom
Corrected total energy
-22.4487
eV
Raw total energy
-22.4487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0955
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_1524_spg189

Decomposition

La6MgCd5 LaMgCd La2Mg3Cd

Computed at

2024-04-22 17:11:45.125917

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: agm009017349).

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 agm009017349
data_agm009017349
_cell_length_a     7.61392
_cell_length_b     7.61392
_cell_length_c     4.83416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.69873
_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 0.39836 0.50000 1.00000
  La2 La 0.60164 0.60164 0.50000 1.00000
  La3 La 0.39836 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.76515 0.00000 1.00000
  Mg2 Mg 0.23485 0.23485 0.00000 1.00000
  Mg3 Mg 0.76515 0.00000 0.00000 1.00000
  Cd1 Cd 0.66667 0.33333 0.00000 1.00000
  Cd2 Cd 0.33333 0.66667 0.00000 1.00000
Get direct link