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La4MgCd2

Alexandria ALEX

Alex-ID: agm005991616 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4MgCd2
Alex-ID
agm005991616
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.75
ų
Cell a
5.5001
Å
Cell b
5.5001
Å
Cell c
9.2907
Å
α angle
72.78
°
β angle
72.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4MgCd2
La
4.00 · 57.1%
Mg
1.00 · 14.3%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.1283
eV/atom
Corrected total energy
-24.0497
eV
Raw total energy
-24.0497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
10.0314
Total magnetisation
0.7140
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

La6MgCd5 La2MgCd La

Computed at

2023-10-13 19:41:00

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: agm005991616).

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 agm005991616
data_agm005991616
_cell_length_a     5.50014
_cell_length_b     5.50014
_cell_length_c     9.29073
_cell_angle_alpha  72.78239
_cell_angle_beta   72.78240
_cell_angle_gamma  60.00000
_cell_volume       228.74541
_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 0.86731 0.86731 0.39806 1.00000
  La2 La 0.13269 0.13269 0.60194 1.00000
  La3 La 0.61302 0.61302 0.16096 1.00000
  La4 La 0.38698 0.38698 0.83904 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.74025 0.74025 0.77926 1.00000
  Cd2 Cd 0.25975 0.25975 0.22074 1.00000
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