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Tb5Sm6In

Alexandria ALEX

Alex-ID: agm006115997 · Space group: Immm (#71)

Basic Information

Formula
Tb5Sm6In
Alex-ID
agm006115997
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
381.83
ų
Cell a
5.0037
Å
Cell b
9.4473
Å
Cell c
9.4473
Å
α angle
107.20
°
β angle
105.34
°
γ angle
105.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm6In
Tb
5.00 · 41.7%
Sm
6.00 · 50.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.0533
eV/atom
Corrected total energy
-54.9121
eV
Raw total energy
-54.9121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.4756
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

TbSm5In2 Tb2Sm Sm

Computed at

2023-08-29 04:15:34.845717

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: agm006115997).

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 agm006115997
data_agm006115997
_cell_length_a     5.00367
_cell_length_b     9.44727
_cell_length_c     9.44727
_cell_angle_alpha  107.20399
_cell_angle_beta   105.34440
_cell_angle_gamma  105.34441
_cell_volume       381.83363
_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 0.50000 0.16719 0.83281 1.00000
  Tb2 Tb 1.00000 0.33600 0.66400 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.00000 0.66400 0.33600 1.00000
  Tb5 Tb 0.50000 0.83281 0.16719 1.00000
  Sm1 Sm 0.24584 0.08057 0.41099 1.00000
  Sm2 Sm 0.75416 0.58901 0.91943 1.00000
  Sm3 Sm 0.74446 0.24433 0.24433 1.00000
  Sm4 Sm 0.25554 0.75567 0.75567 1.00000
  Sm5 Sm 0.24584 0.41099 0.08057 1.00000
  Sm6 Sm 0.75416 0.91943 0.58901 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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