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La(Sm3Cd)2

Alexandria ALEX

Alex-ID: agm003496282 · Space group: C2/c (#15)

Basic Information

Formula
La(Sm3Cd)2
Alex-ID
agm003496282
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
563.52
ų
Cell a
6.1666
Å
Cell b
9.8204
Å
Cell c
9.8204
Å
α angle
72.50
°
β angle
84.76
°
γ angle
84.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Sm3Cd)2
La
2.00 · 11.1%
Sm
12.00 · 66.7%
Cd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.0578
eV/atom
Corrected total energy
-71.2715
eV
Raw total energy
-71.2715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
23.9184
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

LaSmCd Sm2Cd Sm

Computed at

2022-02-23 18:03:56.061733

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: agm003496282).

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 agm003496282
data_agm003496282
_cell_length_a     6.16664
_cell_length_b     9.82040
_cell_length_c     9.82040
_cell_angle_alpha  72.49661
_cell_angle_beta   84.75749
_cell_angle_gamma  84.75749
_cell_volume       563.52450
_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 0.25000 0.10797 0.89203 1.00000
  La2 La 0.75000 0.89203 0.10797 1.00000
  Sm1 Sm 0.49026 0.67641 0.43947 1.00000
  Sm2 Sm 0.00974 0.56053 0.32359 1.00000
  Sm3 Sm 0.50974 0.32359 0.56053 1.00000
  Sm4 Sm 0.99026 0.43947 0.67641 1.00000
  Sm5 Sm 0.66478 0.10368 0.35338 1.00000
  Sm6 Sm 0.83522 0.64662 0.89632 1.00000
  Sm7 Sm 0.33522 0.89632 0.64662 1.00000
  Sm8 Sm 0.16478 0.35338 0.10368 1.00000
  Sm9 Sm 0.30741 0.73131 0.03026 1.00000
  Sm10 Sm 0.19259 0.96974 0.26869 1.00000
  Sm11 Sm 0.69259 0.26869 0.96974 1.00000
  Sm12 Sm 0.80741 0.03026 0.73131 1.00000
  Cd1 Cd 0.40455 0.53653 0.79152 1.00000
  Cd2 Cd 0.09545 0.20848 0.46347 1.00000
  Cd3 Cd 0.59545 0.46347 0.20848 1.00000
  Cd4 Cd 0.90455 0.79152 0.53653 1.00000
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