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TbThTc

Alexandria ALEX

Alex-ID: agm005651247 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbThTc
Alex-ID
agm005651247
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.52
ų
Cell a
4.6552
Å
Cell b
4.6538
Å
Cell c
8.9702
Å
α angle
105.06
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbThTc
Tb
2.00 · 33.3%
Th
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2129
eV/atom
Formation energy
0.0513
eV/atom
Corrected total energy
-44.5333
eV
Raw total energy
-44.5333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.1645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7870_spg166

Decomposition

Tb2ThTc Th7Tc3 TbTc2

Computed at

2023-06-18 12:42:35.680244

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: agm005651247).

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 agm005651247
data_agm005651247
_cell_length_a     4.65516
_cell_length_b     4.65378
_cell_length_c     8.97021
_cell_angle_alpha  105.06197
_cell_angle_beta   90.00001
_cell_angle_gamma  120.00972
_cell_volume       160.52346
_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 0.36852 0.73704 0.10606 1.00000
  Tb2 Tb 0.63148 0.26296 0.89394 1.00000
  Th1 Th 0.78748 0.57497 0.36274 1.00000
  Th2 Th 0.21252 0.42503 0.63726 1.00000
  Tc1 Tc 0.91414 0.82829 0.74156 1.00000
  Tc2 Tc 0.08586 0.17171 0.25844 1.00000
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