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TbY8Sc3

Alexandria ALEX

Alex-ID: agm005996739 · Space group: Imm2 (#44)

Basic Information

Formula
TbY8Sc3
Alex-ID
agm005996739
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
366.38
ų
Cell a
8.3030
Å
Cell b
8.3030
Å
Cell c
10.7344
Å
α angle
130.26
°
β angle
49.74
°
γ angle
136.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY8Sc3
Tb
1.00 · 8.3%
Y
8.00 · 66.7%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-75.0786
eV
Raw total energy
-75.0786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
23.1799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_285_spg44

Decomposition

Tb2Y7 TbY15 Sc

Computed at

2023-09-12 13:56:09

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: agm005996739).

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 agm005996739
data_agm005996739
_cell_length_a     8.30298
_cell_length_b     8.30298
_cell_length_c     10.73441
_cell_angle_alpha  130.26186
_cell_angle_beta   49.73814
_cell_angle_gamma  136.40629
_cell_volume       366.37761
_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 0.25615 0.25615 0.50000 1.00000
  Y1 Y 0.83383 0.34046 0.58940 1.00000
  Y2 Y 0.83389 0.34075 0.91739 1.00000
  Y3 Y 0.74753 0.74762 0.66447 1.00000
  Y4 Y 0.74762 0.74753 0.33553 1.00000
  Y5 Y 0.24258 0.24261 0.16130 1.00000
  Y6 Y 0.24261 0.24258 0.83870 1.00000
  Y7 Y 0.34075 0.83389 0.08260 1.00000
  Y8 Y 0.34046 0.83383 0.41060 1.00000
  Sc1 Sc 0.83191 0.32756 0.24780 1.00000
  Sc2 Sc 0.75512 0.75512 1.00000 1.00000
  Sc3 Sc 0.32756 0.83191 0.75220 1.00000
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