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Tb2Sm8Pb

Alexandria ALEX

Alex-ID: agm003533926 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm8Pb
Alex-ID
agm003533926
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.65
ų
Cell a
5.0062
Å
Cell b
8.0612
Å
Cell c
9.5030
Å
α angle
104.86
°
β angle
105.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm8Pb
Tb
2.00 · 18.2%
Sm
8.00 · 72.7%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-51.5783
eV
Raw total energy
-51.5783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
15.1668
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Tb2Sm Tb2(SmPb)3 Sm

Computed at

2022-03-17 19:22:16.862503

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: agm003533926).

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 agm003533926
data_agm003533926
_cell_length_a     5.00622
_cell_length_b     8.06117
_cell_length_c     9.50296
_cell_angle_alpha  104.85561
_cell_angle_beta   105.27209
_cell_angle_gamma  90.00000
_cell_volume       356.65364
_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
  Tb1 Tb 0.77637 0.36654 0.55274 1.00000
  Tb2 Tb 0.22363 0.63346 0.44726 1.00000
  Sm1 Sm 0.40945 0.55704 0.81890 1.00000
  Sm2 Sm 0.67972 0.90718 0.35944 1.00000
  Sm3 Sm 0.86274 0.81979 0.72548 1.00000
  Sm4 Sm 0.95586 0.27314 0.91172 1.00000
  Sm5 Sm 0.13726 0.18021 0.27452 1.00000
  Sm6 Sm 0.32028 0.09282 0.64056 1.00000
  Sm7 Sm 0.59055 0.44296 0.18110 1.00000
  Sm8 Sm 0.04414 0.72686 0.08828 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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