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LaMg2Cd4In

Alexandria ALEX

Alex-ID: agm004796239 · Space group: R-3m (#166)

Basic Information

Formula
LaMg2Cd4In
Alex-ID
agm004796239
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.42
ų
Cell a
5.0364
Å
Cell b
5.0364
Å
Cell c
9.5760
Å
α angle
74.75
°
β angle
74.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMg2Cd4In
La
1.00 · 12.5%
Mg
2.00 · 25.0%
Cd
4.00 · 50.0%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.1626
eV/atom
Corrected total energy
-15.8811
eV
Raw total energy
-15.8811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

La(Mg2Cd)4 La2Mg5Cd12 La(MgCd2)4 LaIn3

Computed at

2022-07-17 02:03:39.113014

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: agm004796239).

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 agm004796239
data_agm004796239
_cell_length_a     5.03639
_cell_length_b     5.03639
_cell_length_c     9.57604
_cell_angle_alpha  74.75374
_cell_angle_beta   74.75374
_cell_angle_gamma  60.00000
_cell_volume       200.42416
_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 0.74913 0.74913 0.75262 1.00000
  Mg2 Mg 0.25087 0.25087 0.24738 1.00000
  Cd1 Cd 0.38846 0.38846 0.83461 1.00000
  Cd2 Cd 0.87665 0.87665 0.37005 1.00000
  Cd3 Cd 0.12335 0.12335 0.62995 1.00000
  Cd4 Cd 0.61154 0.61154 0.16539 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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