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Tb6Tc2Ag

Alexandria ALEX

Alex-ID: agm005803058 · Space group: Immm (#71)

Basic Information

Formula
Tb6Tc2Ag
Alex-ID
agm005803058
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
471.18
ų
Cell a
8.4977
Å
Cell b
8.4977
Å
Cell c
8.4977
Å
α angle
106.15
°
β angle
111.40
°
γ angle
110.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Tc2Ag
Tb
12.00 · 66.7%
Tc
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.1008
eV/atom
Corrected total energy
-104.5685
eV
Raw total energy
-104.5685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
17.8018
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Tb4TcAg Tb3Tc TbTc2

Computed at

2023-07-09 18:31:00.509661

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: agm005803058).

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 agm005803058
data_agm005803058
_cell_length_a     8.49766
_cell_length_b     8.49766
_cell_length_c     8.49766
_cell_angle_alpha  106.15309
_cell_angle_beta   111.40136
_cell_angle_gamma  110.90971
_cell_volume       471.17540
_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 0.52693 0.71567 0.81126 1.00000
  Tb2 Tb 0.47307 0.28433 0.18874 1.00000
  Tb3 Tb 0.09559 0.28433 0.81126 1.00000
  Tb4 Tb 0.90441 0.71567 0.18874 1.00000
  Tb5 Tb 0.79295 0.77212 0.56507 1.00000
  Tb6 Tb 0.20705 0.22788 0.43493 1.00000
  Tb7 Tb 0.20705 0.77212 0.97918 1.00000
  Tb8 Tb 0.79295 0.22788 0.02082 1.00000
  Tb9 Tb 0.70732 0.39251 0.68518 1.00000
  Tb10 Tb 0.29268 0.60749 0.31482 1.00000
  Tb11 Tb 0.29268 0.97786 0.68519 1.00000
  Tb12 Tb 0.70732 0.02214 0.31481 1.00000
  Tc1 Tc 0.50000 0.38238 0.88238 1.00000
  Tc2 Tc 0.50000 0.61762 0.11762 1.00000
  Tc3 Tc 0.62784 0.00000 0.62784 1.00000
  Tc4 Tc 0.37216 1.00000 0.37216 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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