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Tb2ScTl3

Alexandria ALEX

Alex-ID: agm016726643 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2ScTl3
Alex-ID
agm016726643
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
314.65
ų
Cell a
8.0374
Å
Cell b
8.0374
Å
Cell c
8.0969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ScTl3
Tb
4.00 · 33.3%
Sc
2.00 · 16.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.3126
eV/atom
Corrected total energy
-49.1415
eV
Raw total energy
-49.1415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
9.8872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Tb2Sc3Tl4 Tb3Tl5 TbTl

Computed at

2025-04-15 09:34:17

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: agm016726643).

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 agm016726643
data_agm016726643
_cell_length_a     8.03740
_cell_length_b     8.03740
_cell_length_c     8.09687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.01835
_cell_volume       314.64944
_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 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.83513 0.16487 0.00000 1.00000
  Tb4 Tb 0.16487 0.83513 0.00000 1.00000
  Sc1 Sc 0.83063 0.16937 0.50000 1.00000
  Sc2 Sc 0.16937 0.83063 0.50000 1.00000
  Tl1 Tl 0.33022 0.66978 0.25935 1.00000
  Tl2 Tl 0.00000 0.00000 0.74151 1.00000
  Tl3 Tl 0.66978 0.33022 0.74065 1.00000
  Tl4 Tl 0.33022 0.66978 0.74065 1.00000
  Tl5 Tl 0.66978 0.33022 0.25935 1.00000
  Tl6 Tl 0.00000 0.00000 0.25849 1.00000
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