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Tb5Sm

Alexandria ALEX

Alex-ID: agm017229665 · Space group: P2_1 (#4)

Basic Information

Formula
Tb5Sm
Alex-ID
agm017229665
Elements
2
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
392.17
ų
Cell a
6.7702
Å
Cell b
6.2956
Å
Cell c
9.2469
Å
α angle
90.00
°
β angle
95.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm
Tb
10.00 · 83.3%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-55.5441
eV
Raw total energy
-55.5441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
21.3367
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5_1727_spg124

Decomposition

Tb5Sm

Computed at

2025-04-14 08:33:44

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: agm017229665).

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 agm017229665
data_agm017229665
_cell_length_a     6.77018
_cell_length_b     6.29561
_cell_length_c     9.24690
_cell_angle_alpha  90.00000
_cell_angle_beta   95.71641
_cell_angle_gamma  90.00000
_cell_volume       392.16517
_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 0.91702 0.70273 0.91708 1.00000
  Tb2 Tb 0.24979 0.70277 0.24864 1.00000
  Tb3 Tb 0.08298 0.20273 0.08292 1.00000
  Tb4 Tb 0.75021 0.20277 0.75136 1.00000
  Tb5 Tb 0.58391 0.03532 0.08237 1.00000
  Tb6 Tb 0.75165 0.53584 0.24877 1.00000
  Tb7 Tb 0.91787 0.03414 0.41651 1.00000
  Tb8 Tb 0.24835 0.03584 0.75123 1.00000
  Tb9 Tb 0.41609 0.53532 0.91763 1.00000
  Tb10 Tb 0.08213 0.53414 0.58349 1.00000
  Sm1 Sm 0.58295 0.70259 0.58420 1.00000
  Sm2 Sm 0.41705 0.20259 0.41580 1.00000
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