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Tb2Sm(ScIn)2

Alexandria ALEX

Alex-ID: agm024995683 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2Sm(ScIn)2
Alex-ID
agm024995683
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.81
ų
Cell a
8.4729
Å
Cell b
8.4729
Å
Cell c
8.4729
Å
α angle
36.41
°
β angle
36.41
°
γ angle
36.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm(ScIn)2
Tb
2.00 · 28.6%
Sm
1.00 · 14.3%
Sc
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.2874
eV/atom
Corrected total energy
-34.2020
eV
Raw total energy
-34.2020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7680
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Sm4ScIn3 TbSm5In2 Tb2In Sc3In

Computed at

2025-05-28 01:38:18

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: agm024995683).

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 agm024995683
data_agm024995683
_cell_length_a     8.47287
_cell_length_b     8.47287
_cell_length_c     8.47287
_cell_angle_alpha  36.40961
_cell_angle_beta   36.40961
_cell_angle_gamma  36.40961
_cell_volume       191.80951
_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 0.57257 0.57257 0.57257 1.00000
  Tb2 Tb 0.42743 0.42743 0.42743 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.15533 0.15533 0.15533 1.00000
  Sc2 Sc 0.84467 0.84467 0.84467 1.00000
  In1 In 0.71908 0.71908 0.71908 1.00000
  In2 In 0.28092 0.28092 0.28092 1.00000
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