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La3Tb3Sm8

Alexandria ALEX

Alex-ID: agm005691699 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La3Tb3Sm8
Alex-ID
agm005691699
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
483.46
ų
Cell a
5.7265
Å
Cell b
9.8925
Å
Cell c
9.8925
Å
α angle
102.91
°
β angle
73.14
°
γ angle
73.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb3Sm8
La
3.00 · 21.4%
Tb
3.00 · 21.4%
Sm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-64.7837
eV
Raw total energy
-64.7837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
19.5785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

La3Sm5 Tb2Sm Sm

Computed at

2023-06-29 10:37:55.144741

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: agm005691699).

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 agm005691699
data_agm005691699
_cell_length_a     5.72649
_cell_length_b     9.89254
_cell_length_c     9.89254
_cell_angle_alpha  102.90655
_cell_angle_beta   73.13750
_cell_angle_gamma  73.13751
_cell_volume       483.45776
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.81013 0.19037 0.19037 1.00000
  La3 La 0.18987 0.80963 0.80963 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.81237 0.18763 1.00000
  Tb3 Tb 1.00000 0.18763 0.81237 1.00000
  Sm1 Sm 0.65933 0.11760 0.56416 1.00000
  Sm2 Sm 0.34067 0.88240 0.43584 1.00000
  Sm3 Sm 0.65933 0.56416 0.11760 1.00000
  Sm4 Sm 0.34067 0.43584 0.88240 1.00000
  Sm5 Sm 0.83736 0.76616 0.55908 1.00000
  Sm6 Sm 0.16264 0.23384 0.44092 1.00000
  Sm7 Sm 0.83736 0.55908 0.76616 1.00000
  Sm8 Sm 0.16264 0.44092 0.23384 1.00000
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