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Tb(ZnAg2)6

Alexandria ALEX

Alex-ID: agm003685136 · Space group: R-3m (#166)

Basic Information

Formula
Tb(ZnAg2)6
Alex-ID
agm003685136
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
359.92
ų
Cell a
7.4332
Å
Cell b
7.4332
Å
Cell c
7.4332
Å
α angle
104.89
°
β angle
104.89
°
γ angle
104.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ZnAg2)6
Tb
1.00 · 5.3%
Zn
6.00 · 31.6%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
0.0566
eV/atom
Corrected total energy
-45.4408
eV
Raw total energy
-45.4408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Tb(ZnAg)6 Ag

Computed at

2022-04-13 09:03:14.879487

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: agm003685136).

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 agm003685136
data_agm003685136
_cell_length_a     7.43321
_cell_length_b     7.43321
_cell_length_c     7.43321
_cell_angle_alpha  104.88917
_cell_angle_beta   104.88917
_cell_angle_gamma  104.88917
_cell_volume       359.92284
_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
  Zn1 Zn 0.70087 0.28342 0.28342 1.00000
  Zn2 Zn 0.28342 0.28342 0.70087 1.00000
  Zn3 Zn 0.28342 0.70087 0.28342 1.00000
  Zn4 Zn 0.71658 0.71658 0.29913 1.00000
  Zn5 Zn 0.29913 0.71658 0.71658 1.00000
  Zn6 Zn 0.71658 0.29913 0.71658 1.00000
  Ag1 Ag 0.88411 0.11589 0.50000 1.00000
  Ag2 Ag 0.86937 0.62060 0.62060 1.00000
  Ag3 Ag 0.62060 0.62060 0.86937 1.00000
  Ag4 Ag 0.37940 0.13063 0.37940 1.00000
  Ag5 Ag 0.37940 0.37940 0.13063 1.00000
  Ag6 Ag 0.13063 0.37940 0.37940 1.00000
  Ag7 Ag 0.11589 0.50000 0.88411 1.00000
  Ag8 Ag 0.50000 0.88411 0.11589 1.00000
  Ag9 Ag 0.11589 0.88411 0.50000 1.00000
  Ag10 Ag 0.88411 0.50000 0.11589 1.00000
  Ag11 Ag 0.50000 0.11589 0.88411 1.00000
  Ag12 Ag 0.62060 0.86937 0.62060 1.00000
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