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Tb3Sm5Tc

Alexandria ALEX

Alex-ID: agm072269332 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Sm5Tc
Alex-ID
agm072269332
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.74
ų
Cell a
8.1503
Å
Cell b
8.1503
Å
Cell c
6.4766
Å
α angle
76.42
°
β angle
76.42
°
γ angle
128.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm5Tc
Tb
3.00 · 33.3%
Sm
5.00 · 55.6%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
0.1331
eV/atom
Corrected total energy
-46.6826
eV
Raw total energy
-46.6826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0579
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C5_1069_spg12

Decomposition

Tb3Tc Sm

Computed at

2024-09-24 22:27:46.075643

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: agm072269332).

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 agm072269332
data_agm072269332
_cell_length_a     8.15029
_cell_length_b     8.15029
_cell_length_c     6.47664
_cell_angle_alpha  76.42213
_cell_angle_beta   76.42213
_cell_angle_gamma  128.42816
_cell_volume       283.73764
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.87881 0.60246 0.49648 1.00000
  Sm3 Sm 0.12119 0.39754 0.50352 1.00000
  Sm4 Sm 0.60246 0.87881 0.49648 1.00000
  Sm5 Sm 0.39754 0.12119 0.50352 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
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