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Tb8(SmSc)3

Alexandria ALEX

Alex-ID: agm005691182 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb8(SmSc)3
Alex-ID
agm005691182
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
445.96
ų
Cell a
5.3905
Å
Cell b
10.2258
Å
Cell c
10.2259
Å
α angle
55.99
°
β angle
74.72
°
γ angle
74.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8(SmSc)3
Tb
8.00 · 57.1%
Sm
3.00 · 21.4%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3766
eV/atom
Formation energy
0.3742
eV/atom
Corrected total energy
-64.9851
eV
Raw total energy
-64.9851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
17.4652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_60_spg71

Decomposition

Tb5Sm Tb2Sm Sc

Computed at

2023-06-29 11:13:45.919986

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: agm005691182).

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 agm005691182
data_agm005691182
_cell_length_a     5.39051
_cell_length_b     10.22578
_cell_length_c     10.22590
_cell_angle_alpha  55.99193
_cell_angle_beta   74.71794
_cell_angle_gamma  74.71775
_cell_volume       445.95866
_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 0.62426 0.11130 0.64018 1.00000
  Tb2 Tb 0.37574 0.88870 0.35983 1.00000
  Tb3 Tb 0.62426 0.64017 0.11130 1.00000
  Tb4 Tb 0.37574 0.35983 0.88869 1.00000
  Tb5 Tb 0.79982 0.85547 0.54490 1.00000
  Tb6 Tb 0.20018 0.14453 0.45510 1.00000
  Tb7 Tb 0.79981 0.54490 0.85547 1.00000
  Tb8 Tb 0.20019 0.45510 0.14453 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.74300 0.25700 1.00000
  Sm3 Sm 0.00000 0.25700 0.74300 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.82987 0.17013 0.17013 1.00000
  Sc3 Sc 0.17013 0.82987 0.82987 1.00000
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