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TbSm5

Alexandria ALEX

Alex-ID: agm017983371 · Space group: Imma (#74)

Basic Information

Formula
TbSm5
Alex-ID
agm017983371
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
401.83
ų
Cell a
9.5856
Å
Cell b
9.5856
Å
Cell c
9.5856
Å
α angle
149.15
°
β angle
115.38
°
γ angle
73.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm5
Tb
2.00 · 16.7%
Sm
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-56.2986
eV
Raw total energy
-56.2986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
15.7665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1822_spg74

Decomposition

Tb2Sm Sm

Computed at

2025-04-15 09:42:41

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: agm017983371).

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 agm017983371
data_agm017983371
_cell_length_a     9.58558
_cell_length_b     9.58558
_cell_length_c     9.58558
_cell_angle_alpha  149.14676
_cell_angle_beta   115.38009
_cell_angle_gamma  73.31529
_cell_volume       401.82987
_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 0.58291 0.83291 0.75000 1.00000
  Tb2 Tb 0.41709 0.16709 0.25000 1.00000
  Sm1 Sm 0.91666 0.16666 0.75000 1.00000
  Sm2 Sm 0.25041 0.50041 0.75000 1.00000
  Sm3 Sm 0.08334 0.83334 0.25000 1.00000
  Sm4 Sm 0.74959 0.49959 0.25000 1.00000
  Sm5 Sm 0.66545 0.66690 0.99855 1.00000
  Sm6 Sm 0.83164 0.33310 0.49855 1.00000
  Sm7 Sm 0.00000 0.00000 0.00000 1.00000
  Sm8 Sm 0.33455 0.33310 0.00145 1.00000
  Sm9 Sm 0.50000 0.00000 0.50000 1.00000
  Sm10 Sm 0.16836 0.66690 0.50145 1.00000
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