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La8(SmTm)3

Alexandria ALEX

Alex-ID: agm005691597 · Space group: Immm (#71)

Basic Information

Formula
La8(SmTm)3
Alex-ID
agm005691597
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
487.61
ų
Cell a
5.7455
Å
Cell b
9.8921
Å
Cell c
9.8921
Å
α angle
102.08
°
β angle
73.12
°
γ angle
73.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8(SmTm)3
La
8.00 · 57.1%
Sm
3.00 · 21.4%
Tm
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
0.0938
eV/atom
Corrected total energy
-65.6919
eV
Raw total energy
-65.6918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
20.3442
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

La5Sm LaSm LaTm2

Computed at

2023-06-29 10:18:11.342396

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: agm005691597).

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 agm005691597
data_agm005691597
_cell_length_a     5.74552
_cell_length_b     9.89210
_cell_length_c     9.89210
_cell_angle_alpha  102.08410
_cell_angle_beta   73.11764
_cell_angle_gamma  73.11763
_cell_volume       487.60754
_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 0.65841 0.11483 0.56836 1.00000
  La2 La 0.34159 0.88517 0.43164 1.00000
  La3 La 0.65841 0.56836 0.11483 1.00000
  La4 La 0.34159 0.43164 0.88517 1.00000
  La5 La 0.83722 0.76818 0.55738 1.00000
  La6 La 0.16278 0.23182 0.44262 1.00000
  La7 La 0.83722 0.55738 0.76818 1.00000
  La8 La 0.16278 0.44262 0.23182 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.82368 0.17632 1.00000
  Sm3 Sm 1.00000 0.17632 0.82368 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.80047 0.19953 0.19953 1.00000
  Tm3 Tm 0.19953 0.80047 0.80047 1.00000
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