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TbY2(ScIn)2

Alexandria ALEX

Alex-ID: agm023588970 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbY2(ScIn)2
Alex-ID
agm023588970
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.80
ų
Cell a
8.4310
Å
Cell b
8.4310
Å
Cell c
8.4310
Å
α angle
36.39
°
β angle
36.39
°
γ angle
36.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2(ScIn)2
Tb
1.00 · 14.3%
Y
2.00 · 28.6%
Sc
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.3034
eV/atom
Corrected total energy
-37.8845
eV
Raw total energy
-37.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Sc3In Y4ScIn3 Tb

Computed at

2025-05-22 12:29:24

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: agm023588970).

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 agm023588970
data_agm023588970
_cell_length_a     8.43097
_cell_length_b     8.43097
_cell_length_c     8.43097
_cell_angle_alpha  36.39031
_cell_angle_beta   36.39031
_cell_angle_gamma  36.39031
_cell_volume       188.79916
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.57331 0.57331 0.57331 1.00000
  Y2 Y 0.42669 0.42669 0.42669 1.00000
  Sc1 Sc 0.15486 0.15486 0.15486 1.00000
  Sc2 Sc 0.84514 0.84514 0.84514 1.00000
  In1 In 0.71864 0.71864 0.71864 1.00000
  In2 In 0.28136 0.28136 0.28136 1.00000
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