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Tb3Y

Alexandria ALEX

Alex-ID: agm010133699 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Y
Alex-ID
agm010133699
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
385.70
ų
Cell a
9.5666
Å
Cell b
9.5666
Å
Cell c
9.5666
Å
α angle
44.13
°
β angle
44.13
°
γ angle
44.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y
Tb
9.00 · 75.0%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-61.0171
eV
Raw total energy
-61.0171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
18.0905
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3_13_spg166

Decomposition

Tb2Y7 Tb5Y

Computed at

2024-12-24 02:40:11

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: agm010133699).

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 agm010133699
data_agm010133699
_cell_length_a     9.56656
_cell_length_b     9.56656
_cell_length_c     9.56656
_cell_angle_alpha  44.13414
_cell_angle_beta   44.13414
_cell_angle_gamma  44.13414
_cell_volume       385.69813
_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 0.77695 0.27837 0.27837 1.00000
  Tb2 Tb 0.27837 0.27837 0.77695 1.00000
  Tb3 Tb 0.27837 0.77695 0.27837 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  Tb5 Tb 0.50000 0.00000 0.50000 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Tb7 Tb 0.72163 0.72163 0.22305 1.00000
  Tb8 Tb 0.22305 0.72163 0.72163 1.00000
  Tb9 Tb 0.72163 0.22305 0.72163 1.00000
  Y1 Y 0.22205 0.22205 0.22205 1.00000
  Y2 Y 0.77795 0.77795 0.77795 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
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