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Tb3Cu7Ag2

Alexandria ALEX

Alex-ID: agm024554338 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Cu7Ag2
Alex-ID
agm024554338
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.51
ų
Cell a
9.0724
Å
Cell b
9.0724
Å
Cell c
9.0724
Å
α angle
33.85
°
β angle
33.85
°
γ angle
33.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Cu7Ag2
Tb
3.00 · 25.0%
Cu
7.00 · 58.3%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.1211
eV/atom
Corrected total energy
-50.1717
eV
Raw total energy
-50.1717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
9.0462
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

TbCu4Ag TbAg2 TbCu2

Computed at

2025-05-16 01:26:46

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: agm024554338).

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 agm024554338
data_agm024554338
_cell_length_a     9.07241
_cell_length_b     9.07241
_cell_length_c     9.07241
_cell_angle_alpha  33.85360
_cell_angle_beta   33.85360
_cell_angle_gamma  33.85360
_cell_volume       206.51272
_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 0.14159 0.14159 0.14159 1.00000
  Tb3 Tb 0.85841 0.85841 0.85841 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08663 0.58680 0.58680 1.00000
  Cu3 Cu 0.58680 0.58680 0.08663 1.00000
  Cu4 Cu 0.58680 0.08663 0.58680 1.00000
  Cu5 Cu 0.91337 0.41320 0.41320 1.00000
  Cu6 Cu 0.41320 0.91337 0.41320 1.00000
  Cu7 Cu 0.41320 0.41320 0.91337 1.00000
  Ag1 Ag 0.33255 0.33255 0.33255 1.00000
  Ag2 Ag 0.66745 0.66745 0.66745 1.00000
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