Navigation

HEAS Data Platform · Materials Science Database

Tb3Y8

Alexandria ALEX

Alex-ID: agm008316032 · Space group: P1 (#1)

Basic Information

Formula
Tb3Y8
Alex-ID
agm008316032
Elements
2
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
353.34
ų
Cell a
6.1756
Å
Cell b
7.9838
Å
Cell c
7.9793
Å
α angle
107.43
°
β angle
97.42
°
γ angle
104.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y8
Tb
3.00 · 27.3%
Y
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-65.3599
eV
Raw total energy
-65.3599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_289_spg1

Decomposition

Tb2Y7 Tb5Y

Computed at

2024-05-10 21:31:49.584606

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: agm008316032).

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 agm008316032
data_agm008316032
_cell_length_a     6.17560
_cell_length_b     7.98380
_cell_length_c     7.97932
_cell_angle_alpha  107.43447
_cell_angle_beta   97.41853
_cell_angle_gamma  104.99157
_cell_volume       353.34002
_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 0.45404 0.27194 0.09077 1.00000
  Tb2 Tb 0.09015 0.81839 0.81865 1.00000
  Tb3 Tb 0.91017 0.09145 0.18144 1.00000
  Y1 Y 0.18190 0.18092 0.63673 1.00000
  Y2 Y 0.81810 0.72795 0.36380 1.00000
  Y3 Y 0.54553 0.63599 0.90948 1.00000
  Y4 Y 0.27260 0.54535 0.45440 1.00000
  Y5 Y 0.63539 0.99936 0.72823 1.00000
  Y6 Y 0.99976 0.45402 0.00001 1.00000
  Y7 Y 0.36379 0.91063 0.27168 1.00000
  Y8 Y 0.72857 0.36400 0.54480 1.00000
Get direct link