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Tb3Re2Tc7

Alexandria ALEX

Alex-ID: agm101262152 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Re2Tc7
Alex-ID
agm101262152
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.81
ų
Cell a
9.2957
Å
Cell b
9.2957
Å
Cell c
9.2957
Å
α angle
33.49
°
β angle
33.49
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Re2Tc7
Tb
3.00 · 25.0%
Re
2.00 · 16.7%
Tc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.0210
eV/atom
Corrected total energy
-111.6067
eV
Raw total energy
-111.6067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
13.4518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Tb2Re3Tc Tc TbTc2

Computed at

2025-05-17 15:36:12

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: agm101262152).

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 agm101262152
data_agm101262152
_cell_length_a     9.29573
_cell_length_b     9.29573
_cell_length_c     9.29573
_cell_angle_alpha  33.48908
_cell_angle_beta   33.48908
_cell_angle_gamma  33.48908
_cell_volume       217.80769
_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 0.00000 1.00000
  Tb2 Tb 0.85592 0.85592 0.85592 1.00000
  Tb3 Tb 0.14408 0.14408 0.14408 1.00000
  Re1 Re 0.66310 0.66310 0.66310 1.00000
  Re2 Re 0.33690 0.33690 0.33690 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.41276 0.41276 0.92517 1.00000
  Tc3 Tc 0.92517 0.41276 0.41276 1.00000
  Tc4 Tc 0.41276 0.92517 0.41276 1.00000
  Tc5 Tc 0.58724 0.58724 0.07483 1.00000
  Tc6 Tc 0.58724 0.07483 0.58724 1.00000
  Tc7 Tc 0.07483 0.58724 0.58724 1.00000
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