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TbYTl2

Alexandria ALEX

Alex-ID: agm048351963 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
TbYTl2
Alex-ID
agm048351963
Elements
3
Sites
16
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
439.07
ų
Cell a
7.6005
Å
Cell b
7.6005
Å
Cell c
7.6005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYTl2
Tb
4.00 · 25.0%
Y
4.00 · 25.0%
Tl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.3688
eV/atom
Corrected total energy
-69.2122
eV
Raw total energy
-69.2122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12260_spg221

Decomposition

TbY2Tl3 Tb3YTl4

Computed at

2025-01-22 04:37:48

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: agm048351963).

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 agm048351963
data_agm048351963
_cell_length_a     7.60053
_cell_length_b     7.60053
_cell_length_c     7.60053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       439.06710
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.25053 0.25053 0.25053 1.00000
  Tl2 Tl 0.25053 0.74947 0.25053 1.00000
  Tl3 Tl 0.74947 0.25053 0.74947 1.00000
  Tl4 Tl 0.74947 0.74947 0.74947 1.00000
  Tl5 Tl 0.74947 0.25053 0.25053 1.00000
  Tl6 Tl 0.25053 0.25053 0.74947 1.00000
  Tl7 Tl 0.74947 0.74947 0.25053 1.00000
  Tl8 Tl 0.25053 0.74947 0.74947 1.00000
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