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La5(Sm6Th)2

Alexandria ALEX

Alex-ID: agm005658979 · Space group: C2/m (#12)

Basic Information

Formula
La5(Sm6Th)2
Alex-ID
agm005658979
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
663.04
ų
Cell a
7.2718
Å
Cell b
15.0369
Å
Cell c
16.5413
Å
α angle
153.95
°
β angle
90.00
°
γ angle
103.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(Sm6Th)2
La
5.00 · 26.3%
Sm
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
0.1029
eV/atom
Corrected total energy
-94.2093
eV
Raw total energy
-94.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.4054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_257_spg12

Decomposition

La3Sm5 Sm LaTh4

Computed at

2023-06-27 18:06:47.107394

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: agm005658979).

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 agm005658979
data_agm005658979
_cell_length_a     7.27178
_cell_length_b     15.03688
_cell_length_c     16.54125
_cell_angle_alpha  153.95140
_cell_angle_beta   89.99934
_cell_angle_gamma  103.99193
_cell_volume       663.03887
_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 0.25172 0.50340 0.50175 1.00000
  La2 La 0.49602 0.99208 0.39586 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.50398 0.00792 0.60414 1.00000
  La5 La 0.74828 0.49660 0.49825 1.00000
  Sm1 Sm 0.96115 0.92230 0.11246 1.00000
  Sm2 Sm 0.01524 0.55595 0.94912 1.00000
  Sm3 Sm 0.54075 0.55596 0.94912 1.00000
  Sm4 Sm 0.04209 0.59509 0.38408 1.00000
  Sm5 Sm 0.55305 0.59510 0.38408 1.00000
  Sm6 Sm 0.54015 0.08030 0.88603 1.00000
  Sm7 Sm 0.45985 0.91970 0.11397 1.00000
  Sm8 Sm 0.95791 0.40491 0.61592 1.00000
  Sm9 Sm 0.44695 0.40490 0.61592 1.00000
  Sm10 Sm 0.98476 0.44405 0.05088 1.00000
  Sm11 Sm 0.45925 0.44404 0.05088 1.00000
  Sm12 Sm 0.03885 0.07770 0.88754 1.00000
  Th1 Th 0.74999 1.00000 1.00000 1.00000
  Th2 Th 0.25001 0.00000 0.00000 1.00000
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