Navigation

HEAS Data Platform · Materials Science Database

Tb6Y2Se

Alexandria ALEX

Alex-ID: agm097329641 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb6Y2Se
Alex-ID
agm097329641
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
292.18
ų
Cell a
5.4490
Å
Cell b
5.4490
Å
Cell c
9.8404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Y2Se
Tb
6.00 · 66.7%
Y
2.00 · 22.2%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-0.2529
eV/atom
Corrected total energy
-46.4867
eV
Raw total energy
-46.4867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
14.6716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Tb4YSe5 Tb2Y7 Tb5Y

Computed at

2025-04-07 06:03:20

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: agm097329641).

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 agm097329641
data_agm097329641
_cell_length_a     5.44897
_cell_length_b     5.44897
_cell_length_c     9.84044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.17526
_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 0.50000 0.50000 0.71593 1.00000
  Tb2 Tb 0.50000 0.50000 0.28407 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  Tb5 Tb 0.50000 0.00000 0.00000 1.00000
  Tb6 Tb 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.73621 1.00000
  Y2 Y 0.00000 0.00000 0.26379 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
Get direct link