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La3Sm8Th

Alexandria ALEX

Alex-ID: agm006013290 · Space group: C2 (#5)

Basic Information

Formula
La3Sm8Th
Alex-ID
agm006013290
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
417.28
ų
Cell a
8.9977
Å
Cell b
9.0584
Å
Cell c
8.9976
Å
α angle
75.64
°
β angle
120.59
°
γ angle
137.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm8Th
La
3.00 · 25.0%
Sm
8.00 · 66.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
0.1234
eV/atom
Corrected total energy
-58.5119
eV
Raw total energy
-58.5119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_355_spg1

Decomposition

La3Sm5 Sm LaTh4

Computed at

2023-09-08 08:20:00.620610

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: agm006013290).

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 agm006013290
data_agm006013290
_cell_length_a     8.99767
_cell_length_b     9.05838
_cell_length_c     8.99763
_cell_angle_alpha  75.63811
_cell_angle_beta   120.58879
_cell_angle_gamma  137.38125
_cell_volume       417.28467
_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 0.53198 0.87121 0.40367 1.00000
  La2 La 0.53246 0.12879 0.66078 1.00000
  La3 La 0.98350 0.50002 0.48352 1.00000
  Sm1 Sm 0.42314 0.19108 0.09275 1.00000
  Sm2 Sm 0.33245 0.39082 0.69084 1.00000
  Sm3 Sm 0.90167 0.80892 0.23206 1.00000
  Sm4 Sm 0.30003 0.60918 0.94163 1.00000
  Sm5 Sm 0.38962 0.39444 0.33186 1.00000
  Sm6 Sm 0.81480 0.15990 0.15031 1.00000
  Sm7 Sm 0.93743 0.60556 0.99517 1.00000
  Sm8 Sm 0.99041 0.84009 0.65489 1.00000
  Th1 Th 0.86252 1.00000 0.86252 1.00000
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