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TbY6

Alexandria ALEX

Alex-ID: agm047747512 · Space group: P2_1/m (#11)

Basic Information

Formula
TbY6
Alex-ID
agm047747512
Elements
2
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
456.80
ų
Cell a
9.6392
Å
Cell b
5.6762
Å
Cell c
9.6400
Å
α angle
90.00
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY6
Tb
2.00 · 14.3%
Y
12.00 · 85.7%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
0.0029
eV/atom
Corrected total energy
-86.7801
eV
Raw total energy
-86.7801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
30.4364
Total magnetisation
-0.0464
μB

Additional Information

Prototype ID

AB6_399_spg176

Decomposition

TbY15 Tb2Y7

Computed at

2025-02-22 11:19:50

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: agm047747512).

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 agm047747512
data_agm047747512
_cell_length_a     9.63921
_cell_length_b     5.67619
_cell_length_c     9.63995
_cell_angle_alpha  90.00000
_cell_angle_beta   119.99442
_cell_angle_gamma  90.00000
_cell_volume       456.80245
_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 0.30860 0.25000 0.04775 1.00000
  Tb2 Tb 0.69140 0.75000 0.95225 1.00000
  Y1 Y 0.59464 0.25000 0.47472 1.00000
  Y2 Y 0.16751 0.25000 0.33388 1.00000
  Y3 Y 0.02422 0.25000 0.61921 1.00000
  Y4 Y 0.40536 0.75000 0.52528 1.00000
  Y5 Y 0.83249 0.75000 0.66612 1.00000
  Y6 Y 0.97578 0.75000 0.38079 1.00000
  Y7 Y 0.54663 0.75000 0.23684 1.00000
  Y8 Y 0.11937 0.75000 0.09526 1.00000
  Y9 Y 0.26214 0.75000 0.81022 1.00000
  Y10 Y 0.45337 0.25000 0.76316 1.00000
  Y11 Y 0.88063 0.25000 0.90474 1.00000
  Y12 Y 0.73786 0.25000 0.18978 1.00000
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