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La4Sm2Th

Alexandria ALEX

Alex-ID: agm017684436 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Sm2Th
Alex-ID
agm017684436
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
246.50
ų
Cell a
18.4986
Å
Cell b
18.4986
Å
Cell c
18.4986
Å
α angle
168.62
°
β angle
168.62
°
γ angle
16.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Sm2Th
La
4.00 · 57.1%
Sm
2.00 · 28.6%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-36.4128
eV
Raw total energy
-36.4128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
12.0031
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_1537_spg65

Decomposition

La5Sm LaSm LaTh4

Computed at

2025-06-21 02:38:27

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: agm017684436).

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 agm017684436
data_agm017684436
_cell_length_a     18.49860
_cell_length_b     18.49860
_cell_length_c     18.49860
_cell_angle_alpha  168.61871
_cell_angle_beta   168.61871
_cell_angle_gamma  16.12226
_cell_volume       246.49791
_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 0.21344 0.21344 0.00000 1.00000
  La2 La 0.78656 0.78656 0.00000 1.00000
  La3 La 0.35914 0.35914 0.00000 1.00000
  La4 La 0.64086 0.64086 0.00000 1.00000
  Sm1 Sm 0.06564 0.06564 0.00000 1.00000
  Sm2 Sm 0.93436 0.93436 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
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