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La2(MgCd2)3

Alexandria ALEX

Alex-ID: agm005607617 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2(MgCd2)3
Alex-ID
agm005607617
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
296.43
ų
Cell a
4.5837
Å
Cell b
8.3570
Å
Cell c
8.3570
Å
α angle
112.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(MgCd2)3
La
2.00 · 18.2%
Mg
3.00 · 27.3%
Cd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
-0.1068
eV/atom
Corrected total energy
-21.3548
eV
Raw total energy
-21.3548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.1213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_205_spg65

Decomposition

La2Mg5Cd12 La(Mg2Cd)4 LaMgCd2

Computed at

2023-06-12 16:39:42.065992

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: agm005607617).

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 agm005607617
data_agm005607617
_cell_length_a     4.58370
_cell_length_b     8.35701
_cell_length_c     8.35701
_cell_angle_alpha  112.18235
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.43051
_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 0.32953 0.67047 1.00000
  La2 La 0.00000 0.67047 0.32953 1.00000
  Mg1 Mg 0.00000 0.18584 0.18584 1.00000
  Mg2 Mg 0.00000 0.81416 0.81416 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.35425 0.35425 1.00000
  Cd2 Cd 0.50000 0.64575 0.64575 1.00000
  Cd3 Cd 0.50000 0.99502 0.33355 1.00000
  Cd4 Cd 0.50000 0.00498 0.66645 1.00000
  Cd5 Cd 0.50000 0.33355 0.99502 1.00000
  Cd6 Cd 0.50000 0.66645 0.00498 1.00000
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