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La2Tb2Sm15

Alexandria ALEX

Alex-ID: agm005550481 · Space group: R-3m (#166)

Basic Information

Formula
La2Tb2Sm15
Alex-ID
agm005550481
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
672.74
ų
Cell a
8.8863
Å
Cell b
8.8863
Å
Cell c
8.8863
Å
α angle
79.94
°
β angle
79.94
°
γ angle
79.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2Sm15
La
2.00 · 10.5%
Tb
2.00 · 10.5%
Sm
15.00 · 78.9%

Energy & Stability

Energy above hull
0.2546
eV/atom
Formation energy
0.2525
eV/atom
Corrected total energy
-85.1747
eV
Raw total energy
-85.1747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.4906
Total magnetisation
0.0233
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

La3Sm5 Tb2Sm Sm

Computed at

2023-06-02 03:02:15.406576

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: agm005550481).

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 agm005550481
data_agm005550481
_cell_length_a     8.88631
_cell_length_b     8.88631
_cell_length_c     8.88630
_cell_angle_alpha  79.93921
_cell_angle_beta   79.93921
_cell_angle_gamma  79.93921
_cell_volume       672.74009
_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 0.67438 0.67438 0.67438 1.00000
  La2 La 0.32562 0.32562 0.32562 1.00000
  Tb1 Tb 0.90637 0.90637 0.90637 1.00000
  Tb2 Tb 0.09363 0.09363 0.09363 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.29497 0.00000 0.70503 1.00000
  Sm5 Sm 0.70503 0.29497 1.00000 1.00000
  Sm6 Sm 1.00000 0.70503 0.29497 1.00000
  Sm7 Sm 0.29497 0.70503 0.00000 1.00000
  Sm8 Sm 0.00000 0.29497 0.70503 1.00000
  Sm9 Sm 0.70503 1.00000 0.29497 1.00000
  Sm10 Sm 0.37007 0.84899 0.37007 1.00000
  Sm11 Sm 0.37007 0.37007 0.84899 1.00000
  Sm12 Sm 0.84899 0.37007 0.37007 1.00000
  Sm13 Sm 0.62993 0.15101 0.62993 1.00000
  Sm14 Sm 0.62993 0.62993 0.15101 1.00000
  Sm15 Sm 0.15101 0.62993 0.62993 1.00000
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