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Tb2Sm8Th

Alexandria ALEX

Alex-ID: agm005993667 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm8Th
Alex-ID
agm005993667
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.00
ų
Cell a
5.1075
Å
Cell b
8.0857
Å
Cell c
9.5589
Å
α angle
104.70
°
β angle
105.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm8Th
Tb
2.00 · 18.2%
Sm
8.00 · 72.7%
Th
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-54.1165
eV
Raw total energy
-54.1165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
16.0126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Tb2Th3 Tb2Sm Sm

Computed at

2023-09-30 03:55:08

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: agm005993667).

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 agm005993667
data_agm005993667
_cell_length_a     5.10751
_cell_length_b     8.08574
_cell_length_c     9.55889
_cell_angle_alpha  104.69603
_cell_angle_beta   105.49537
_cell_angle_gamma  89.99999
_cell_volume       366.99511
_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 0.22799 0.63569 0.45598 1.00000
  Tb2 Tb 0.77201 0.36431 0.54402 1.00000
  Sm1 Sm 0.59094 0.45205 0.18188 1.00000
  Sm2 Sm 0.31980 0.09084 0.63960 1.00000
  Sm3 Sm 0.13519 0.18066 0.27038 1.00000
  Sm4 Sm 0.04494 0.73327 0.08987 1.00000
  Sm5 Sm 0.86481 0.81934 0.72962 1.00000
  Sm6 Sm 0.68020 0.90916 0.36040 1.00000
  Sm7 Sm 0.40906 0.54795 0.81812 1.00000
  Sm8 Sm 0.95506 0.26673 0.91013 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
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