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Tb3(YSe2)4

Alexandria ALEX

Alex-ID: agm044457496 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(YSe2)4
Alex-ID
agm044457496
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
382.98
ų
Cell a
8.1495
Å
Cell b
8.1495
Å
Cell c
8.1495
Å
α angle
60.03
°
β angle
60.03
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(YSe2)4
Tb
3.00 · 20.0%
Y
4.00 · 26.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.8453
eV/atom
Corrected total energy
-95.3531
eV
Raw total energy
-95.3531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_160_spg166

Decomposition

Tb2(YSe2)3 Tb4YSe5 Y5Se6

Computed at

2025-01-03 11:52:52

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: agm044457496).

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 agm044457496
data_agm044457496
_cell_length_a     8.14951
_cell_length_b     8.14951
_cell_length_c     8.14951
_cell_angle_alpha  60.02982
_cell_angle_beta   60.02982
_cell_angle_gamma  60.02982
_cell_volume       382.97761
_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 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24976 0.24976 0.24976 1.00000
  Se2 Se 0.75024 0.75024 0.75024 1.00000
  Se3 Se 0.74685 0.74685 0.25271 1.00000
  Se4 Se 0.25315 0.25315 0.74729 1.00000
  Se5 Se 0.25271 0.74685 0.74685 1.00000
  Se6 Se 0.74729 0.25315 0.25315 1.00000
  Se7 Se 0.74685 0.25271 0.74685 1.00000
  Se8 Se 0.25315 0.74729 0.25315 1.00000
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