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La(Sm2Tm)4

Alexandria ALEX

Alex-ID: agm006067366 · Space group: R-3m (#166)

Basic Information

Formula
La(Sm2Tm)4
Alex-ID
agm006067366
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
430.61
ų
Cell a
7.3445
Å
Cell b
7.3445
Å
Cell c
10.1464
Å
α angle
90.00
°
β angle
111.22
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Sm2Tm)4
La
1.00 · 7.7%
Sm
8.00 · 61.5%
Tm
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
0.1764
eV/atom
Corrected total energy
-58.3083
eV
Raw total energy
-58.3083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

SmTm2 La3Sm5 Sm

Computed at

2023-08-30 13:52:17.799469

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: agm006067366).

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 agm006067366
data_agm006067366
_cell_length_a     7.34453
_cell_length_b     7.34452
_cell_length_c     10.14642
_cell_angle_alpha  89.99981
_cell_angle_beta   111.21898
_cell_angle_gamma  119.99983
_cell_volume       430.61431
_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 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.56194 0.78097 0.34290 1.00000
  Sm2 Sm 0.43806 0.21903 0.65709 1.00000
  Sm3 Sm 0.50038 0.25019 0.29926 1.00000
  Sm4 Sm 0.95093 0.20112 0.70074 1.00000
  Sm5 Sm 0.49962 0.74981 0.70074 1.00000
  Sm6 Sm 0.95093 0.74981 0.70074 1.00000
  Sm7 Sm 0.04907 0.25019 0.29926 1.00000
  Sm8 Sm 0.04907 0.79888 0.29926 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
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