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La2Tb12Sm5

Alexandria ALEX

Alex-ID: agm003372136 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb12Sm5
Alex-ID
agm003372136
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
641.28
ų
Cell a
9.3499
Å
Cell b
12.4859
Å
Cell c
8.6857
Å
α angle
132.70
°
β angle
90.00
°
γ angle
111.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb12Sm5
La
2.00 · 10.5%
Tb
12.00 · 63.2%
Sm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
0.1373
eV/atom
Corrected total energy
-86.4513
eV
Raw total energy
-86.4513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.0305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Tb5Sm La3Tb4Sm Tb2Sm

Computed at

2022-02-07 02:07:20.909877

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: agm003372136).

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 agm003372136
data_agm003372136
_cell_length_a     9.34995
_cell_length_b     12.48586
_cell_length_c     8.68569
_cell_angle_alpha  132.69588
_cell_angle_beta   90.00000
_cell_angle_gamma  111.98856
_cell_volume       641.28437
_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 0.67986 1.00000 1.00000 1.00000
  La2 La 0.32014 0.00000 0.00000 1.00000
  Tb1 Tb 0.08519 0.17038 0.29100 1.00000
  Tb2 Tb 0.02568 0.69430 0.93653 1.00000
  Tb3 Tb 0.66862 0.69430 0.93653 1.00000
  Tb4 Tb 0.18350 0.74618 0.40329 1.00000
  Tb5 Tb 0.56268 0.74618 0.40329 1.00000
  Tb6 Tb 0.55995 0.11991 0.78656 1.00000
  Tb7 Tb 0.44005 0.88009 0.21344 1.00000
  Tb8 Tb 0.81650 0.25382 0.59671 1.00000
  Tb9 Tb 0.43732 0.25382 0.59671 1.00000
  Tb10 Tb 0.97432 0.30570 0.06347 1.00000
  Tb11 Tb 0.33138 0.30570 0.06347 1.00000
  Tb12 Tb 0.91481 0.82962 0.70900 1.00000
  Sm1 Sm 0.29769 0.59539 0.61055 1.00000
  Sm2 Sm 0.23009 0.46017 0.88686 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.76991 0.53983 0.11314 1.00000
  Sm5 Sm 0.70231 0.40461 0.38945 1.00000
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