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La8Sm4Cd

Alexandria ALEX

Alex-ID: agm006046963 · Space group: C2/m (#12)

Basic Information

Formula
La8Sm4Cd
Alex-ID
agm006046963
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.03
ų
Cell a
5.1748
Å
Cell b
6.3748
Å
Cell c
16.7516
Å
α angle
63.08
°
β angle
81.11
°
γ angle
66.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Sm4Cd
La
8.00 · 61.5%
Sm
4.00 · 30.8%
Cd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.0133
eV/atom
Corrected total energy
-59.4107
eV
Raw total energy
-59.4107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
20.5940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_170_spg12

Decomposition

La5Sm LaSm LaCd

Computed at

2023-08-30 11:02:50.130058

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: agm006046963).

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 agm006046963
data_agm006046963
_cell_length_a     5.17482
_cell_length_b     6.37484
_cell_length_c     16.75161
_cell_angle_alpha  63.07912
_cell_angle_beta   81.11467
_cell_angle_gamma  66.05381
_cell_volume       450.02579
_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 0.05109 0.54999 0.34782 1.00000
  La2 La 0.43367 0.94292 0.18974 1.00000
  La3 La 0.59771 0.06056 0.74402 1.00000
  La4 La 0.98024 0.45363 0.58590 1.00000
  La5 La 0.74248 0.24168 0.27337 1.00000
  La6 La 0.22631 0.65343 0.89396 1.00000
  La7 La 0.28886 0.76192 0.66037 1.00000
  La8 La 0.80531 0.34956 0.03983 1.00000
  Sm1 Sm 0.36276 0.84685 0.42762 1.00000
  Sm2 Sm 0.90984 0.36134 0.81898 1.00000
  Sm3 Sm 0.12162 0.64201 0.11475 1.00000
  Sm4 Sm 0.66859 0.15673 0.50609 1.00000
  Cd1 Cd 0.51582 0.00145 0.96691 1.00000
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