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Tb5Y3In

Alexandria ALEX

Alex-ID: agm003563286 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb5Y3In
Alex-ID
agm003563286
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
589.39
ų
Cell a
9.3271
Å
Cell b
9.3271
Å
Cell c
9.4551
Å
α angle
119.55
°
β angle
119.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Y3In
Tb
10.00 · 55.6%
Y
6.00 · 33.3%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3314
eV/atom
Formation energy
0.2002
eV/atom
Corrected total energy
-87.0380
eV
Raw total energy
-87.0380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_188_spg140

Decomposition

Tb5Y Y2In

Computed at

2022-03-25 08:03:15.879513

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: agm003563286).

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 agm003563286
data_agm003563286
_cell_length_a     9.32713
_cell_length_b     9.32713
_cell_length_c     9.45507
_cell_angle_alpha  119.55339
_cell_angle_beta   119.55339
_cell_angle_gamma  90.00000
_cell_volume       589.39448
_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 0.05761 0.55761 0.73134 1.00000
  Tb2 Tb 0.67373 0.17373 0.73134 1.00000
  Tb3 Tb 0.17373 0.05761 0.73134 1.00000
  Tb4 Tb 0.55761 0.67373 0.73134 1.00000
  Tb5 Tb 0.94239 0.44239 0.26866 1.00000
  Tb6 Tb 0.32627 0.82627 0.26866 1.00000
  Tb7 Tb 0.82627 0.94239 0.26866 1.00000
  Tb8 Tb 0.44239 0.32627 0.26866 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.61343 0.11343 1.00000 1.00000
  Y2 Y 0.38657 0.88657 0.00000 1.00000
  Y3 Y 0.88657 0.61343 0.00000 1.00000
  Y4 Y 0.11343 0.38657 1.00000 1.00000
  Y5 Y 0.25000 0.25000 0.50000 1.00000
  Y6 Y 0.75000 0.75000 0.50000 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
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