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Tb3TlTc

Alexandria ALEX

Alex-ID: agm005802457 · Space group: Fmmm (#69)

Basic Information

Formula
Tb3TlTc
Alex-ID
agm005802457
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
264.28
ų
Cell a
5.9195
Å
Cell b
5.9195
Å
Cell c
8.7603
Å
α angle
102.39
°
β angle
102.39
°
γ angle
111.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TlTc
Tb
6.00 · 60.0%
Tl
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.1713
eV/atom
Corrected total energy
-54.9715
eV
Raw total energy
-54.9715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
8.3323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3515_spg2

Decomposition

Tb4TlTc Tb5Tl4 TbTc2

Computed at

2023-07-06 01:34:30.425075

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: agm005802457).

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 agm005802457
data_agm005802457
_cell_length_a     5.91951
_cell_length_b     5.91950
_cell_length_c     8.76026
_cell_angle_alpha  102.39470
_cell_angle_beta   102.39217
_cell_angle_gamma  111.39271
_cell_volume       264.27850
_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 0.29959 0.79960 0.09919 1.00000
  Tb2 Tb 0.70041 0.20040 0.90081 1.00000
  Tb3 Tb 0.07905 0.19761 0.27666 1.00000
  Tb4 Tb 0.92095 0.80239 0.72334 1.00000
  Tb5 Tb 0.69758 0.57909 0.27667 1.00000
  Tb6 Tb 0.30242 0.42091 0.72333 1.00000
  Tl1 Tl 0.71336 0.21336 0.50000 1.00000
  Tl2 Tl 0.28664 0.78664 0.50000 1.00000
  Tc1 Tc 0.25001 0.25000 0.00000 1.00000
  Tc2 Tc 0.74999 0.75000 1.00000 1.00000
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