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Tb3Tl2Au

Alexandria ALEX

Alex-ID: agm003418924 · Space group: C2/c (#15)

Basic Information

Formula
Tb3Tl2Au
Alex-ID
agm003418924
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
319.76
ų
Cell a
6.3597
Å
Cell b
6.6750
Å
Cell c
8.3744
Å
α angle
102.50
°
β angle
112.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tl2Au
Tb
6.00 · 50.0%
Tl
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.4208
eV/atom
Corrected total energy
-48.8634
eV
Raw total energy
-48.8634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
8.9284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

Tb5Tl4Au TbAu

Computed at

2022-02-15 01:09:35.582799

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: agm003418924).

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 agm003418924
data_agm003418924
_cell_length_a     6.35966
_cell_length_b     6.67503
_cell_length_c     8.37439
_cell_angle_alpha  102.49527
_cell_angle_beta   112.31565
_cell_angle_gamma  90.00000
_cell_volume       319.75523
_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 0.63355 0.25000 0.00000 1.00000
  Tb2 Tb 0.36645 0.75000 1.00000 1.00000
  Tb3 Tb 0.25884 0.08883 0.31940 1.00000
  Tb4 Tb 0.93945 0.41117 0.68060 1.00000
  Tb5 Tb 0.06055 0.58883 0.31940 1.00000
  Tb6 Tb 0.74116 0.91117 0.68060 1.00000
  Tl1 Tl 0.56053 0.55306 0.33358 1.00000
  Tl2 Tl 0.77306 0.05306 0.33358 1.00000
  Tl3 Tl 0.22694 0.94694 0.66642 1.00000
  Tl4 Tl 0.43947 0.44694 0.66642 1.00000
  Au1 Au 0.87018 0.75000 1.00000 1.00000
  Au2 Au 0.12982 0.25000 0.00000 1.00000
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