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TbSc2In3

Alexandria ALEX

Alex-ID: agm017685759 · Space group: Imma (#74)

Basic Information

Formula
TbSc2In3
Alex-ID
agm017685759
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
287.62
ų
Cell a
8.9277
Å
Cell b
8.9277
Å
Cell c
8.9277
Å
α angle
146.42
°
β angle
132.50
°
γ angle
59.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSc2In3
Tb
2.00 · 16.7%
Sc
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.4071
eV/atom
Corrected total energy
-56.0943
eV
Raw total energy
-56.0943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
7.2206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_128_spg9

Decomposition

ScIn TbIn

Computed at

2025-04-15 09:11:40

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: agm017685759).

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 agm017685759
data_agm017685759
_cell_length_a     8.92766
_cell_length_b     8.92766
_cell_length_c     8.92766
_cell_angle_alpha  146.41911
_cell_angle_beta   132.49718
_cell_angle_gamma  59.42540
_cell_volume       287.61728
_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 0.08006 0.83006 0.25000 1.00000
  Tb2 Tb 0.91994 0.16994 0.75000 1.00000
  Sc1 Sc 0.41598 0.16598 0.25000 1.00000
  Sc2 Sc 0.75551 0.50551 0.25000 1.00000
  Sc3 Sc 0.58402 0.83402 0.75000 1.00000
  Sc4 Sc 0.24449 0.49449 0.75000 1.00000
  In1 In 0.18201 0.66244 0.51957 1.00000
  In2 In 0.35713 0.33756 0.01957 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  In4 In 0.81799 0.33756 0.48043 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.64287 0.66244 0.98043 1.00000
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