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Tb4Sm5Th

Alexandria ALEX

Alex-ID: agm003651981 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Sm5Th
Alex-ID
agm003651981
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.14
ų
Cell a
3.5797
Å
Cell b
10.5496
Å
Cell c
9.2679
Å
α angle
83.54
°
β angle
101.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm5Th
Tb
4.00 · 40.0%
Sm
5.00 · 50.0%
Th
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
0.1662
eV/atom
Corrected total energy
-47.9071
eV
Raw total energy
-47.9071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1307
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_214_spg12

Decomposition

Tb2Th3 Tb2Sm Sm

Computed at

2022-04-08 02:52:20.121796

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: agm003651981).

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 agm003651981
data_agm003651981
_cell_length_a     3.57967
_cell_length_b     10.54959
_cell_length_c     9.26794
_cell_angle_alpha  83.54460
_cell_angle_beta   101.13498
_cell_angle_gamma  90.00000
_cell_volume       341.14379
_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 0.31919 0.91664 0.63838 1.00000
  Tb2 Tb 0.95228 0.75922 0.90456 1.00000
  Tb3 Tb 0.68081 0.08336 0.36162 1.00000
  Tb4 Tb 0.04772 0.24078 0.09544 1.00000
  Sm1 Sm 0.81024 0.59401 0.62049 1.00000
  Sm2 Sm 0.86060 0.22686 0.72120 1.00000
  Sm3 Sm 0.13940 0.77314 0.27880 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Sm5 Sm 0.18976 0.40599 0.37951 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
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