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La2SmCd4

Alexandria ALEX

Alex-ID: agm005979711 · Space group: R-3m (#166)

Basic Information

Formula
La2SmCd4
Alex-ID
agm005979711
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.02
ų
Cell a
5.4021
Å
Cell b
5.4021
Å
Cell c
9.3967
Å
α angle
73.30
°
β angle
73.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SmCd4
Cd
4.00 · 57.1%
Sm
1.00 · 14.3%
La
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-19.1943
eV
Raw total energy
-19.1943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2428
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

LaCd2 SmCd LaCd

Computed at

2023-09-06 06:09:24

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: agm005979711).

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 agm005979711
data_agm005979711
_cell_length_a     5.40207
_cell_length_b     5.40207
_cell_length_c     9.39674
_cell_angle_alpha  73.29500
_cell_angle_beta   73.29500
_cell_angle_gamma  59.99999
_cell_volume       224.01769
_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
  Cd1 Cd 0.87516 0.87516 0.37451 1.00000
  Cd2 Cd 0.12484 0.12484 0.62549 1.00000
  Cd3 Cd 0.62421 0.62421 0.12737 1.00000
  Cd4 Cd 0.37579 0.37579 0.87263 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  La1 La 0.75178 0.75178 0.74466 1.00000
  La2 La 0.24822 0.24822 0.25534 1.00000
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