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Tb5(TcTe)2

Alexandria ALEX

Alex-ID: agm008707465 · Space group: Cmce (#64)

Basic Information

Formula
Tb5(TcTe)2
Alex-ID
agm008707465
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
481.47
ų
Cell a
8.9521
Å
Cell b
8.9521
Å
Cell c
7.7068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(TcTe)2
Tb
10.00 · 55.6%
Tc
4.00 · 22.2%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.6220
eV/atom
Corrected total energy
-111.5507
eV
Raw total energy
-111.5507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9518
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Tb6TcTe2 TbTc2 TbTe

Computed at

2024-03-18 18:42:54

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: agm008707465).

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 agm008707465
data_agm008707465
_cell_length_a     8.95205
_cell_length_b     8.95205
_cell_length_c     7.70682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.77992
_cell_volume       481.46899
_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 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.20246 0.44863 0.17322 1.00000
  Tb4 Tb 0.55137 0.79754 0.82678 1.00000
  Tb5 Tb 0.05137 0.29754 0.67322 1.00000
  Tb6 Tb 0.70246 0.94863 0.32678 1.00000
  Tb7 Tb 0.79754 0.55137 0.82678 1.00000
  Tb8 Tb 0.44863 0.20246 0.17322 1.00000
  Tb9 Tb 0.94863 0.70246 0.32678 1.00000
  Tb10 Tb 0.29754 0.05137 0.67322 1.00000
  Tc1 Tc 0.11332 0.11332 0.39089 1.00000
  Tc2 Tc 0.88668 0.88668 0.60911 1.00000
  Tc3 Tc 0.38668 0.38668 0.89089 1.00000
  Tc4 Tc 0.61332 0.61332 0.10911 1.00000
  Te1 Te 0.78858 0.21142 0.00000 1.00000
  Te2 Te 0.28858 0.71142 0.50000 1.00000
  Te3 Te 0.21142 0.78858 0.00000 1.00000
  Te4 Te 0.71142 0.28858 0.50000 1.00000
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