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Tb8Y6Al

Alexandria ALEX

Alex-ID: agm006014257 · Space group: P-3 (#147)

Basic Information

Formula
Tb8Y6Al
Alex-ID
agm006014257
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
477.21
ų
Cell a
6.2758
Å
Cell b
9.3703
Å
Cell c
9.3703
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Y6Al
Tb
8.00 · 53.3%
Y
6.00 · 40.0%
Al
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
0.0910
eV/atom
Corrected total energy
-78.2172
eV
Raw total energy
-78.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

Tb2Y7 Tb5Y Y2Al

Computed at

2023-08-31 00:32:18.513666

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: agm006014257).

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 agm006014257
data_agm006014257
_cell_length_a     6.27580
_cell_length_b     9.37030
_cell_length_c     9.37030
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       477.20669
_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 0.80511 0.04284 0.26115 1.00000
  Tb2 Tb 0.80511 0.73885 0.78169 1.00000
  Tb3 Tb 0.80511 0.21831 0.95716 1.00000
  Tb4 Tb 0.19489 0.95716 0.73885 1.00000
  Tb5 Tb 0.19489 0.26115 0.21831 1.00000
  Tb6 Tb 0.19489 0.78169 0.04284 1.00000
  Tb7 Tb 0.80980 0.33333 0.66667 1.00000
  Tb8 Tb 0.19020 0.66667 0.33333 1.00000
  Y1 Y 0.68657 0.64007 0.09368 1.00000
  Y2 Y 0.68657 0.90632 0.54639 1.00000
  Y3 Y 0.68657 0.45361 0.35993 1.00000
  Y4 Y 0.31343 0.35993 0.90632 1.00000
  Y5 Y 0.31343 0.09368 0.45361 1.00000
  Y6 Y 0.31343 0.54639 0.64007 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
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