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Tb3(YTl)2

Alexandria ALEX

Alex-ID: agm003306288 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb3(YTl)2
Alex-ID
agm003306288
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.35
ų
Cell a
5.4228
Å
Cell b
5.4196
Å
Cell c
8.6581
Å
α angle
108.28
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(YTl)2
Tb
3.00 · 42.9%
Y
2.00 · 28.6%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.2139
eV/atom
Corrected total energy
-33.0532
eV
Raw total energy
-33.0532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

Y5Tl3 Tb5Tl3 Tb

Computed at

2022-02-04 00:54:47.934787

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: agm003306288).

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 agm003306288
data_agm003306288
_cell_length_a     5.42285
_cell_length_b     5.41961
_cell_length_c     8.65812
_cell_angle_alpha  108.28493
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01975
_cell_volume       205.35195
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.65480 0.30960 0.46440 1.00000
  Tb3 Tb 0.34520 0.69040 0.53560 1.00000
  Y1 Y 0.92490 0.84980 0.27496 1.00000
  Y2 Y 0.07510 0.15020 0.72504 1.00000
  Tl1 Tl 0.78386 0.56772 0.85128 1.00000
  Tl2 Tl 0.21614 0.43228 0.14872 1.00000
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