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Tb2Zn12Au5

Alexandria ALEX

Alex-ID: agm005679382 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Zn12Au5
Alex-ID
agm005679382
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
330.89
ų
Cell a
6.9608
Å
Cell b
6.9608
Å
Cell c
6.9608
Å
α angle
83.32
°
β angle
83.32
°
γ angle
83.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zn12Au5
Tb
2.00 · 10.5%
Zn
12.00 · 63.2%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-46.2628
eV
Raw total energy
-46.2628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Tb2Zn16Au TbZn3Au2 Zn3Au

Computed at

2023-06-26 15:30:54.824577

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: agm005679382).

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 agm005679382
data_agm005679382
_cell_length_a     6.96077
_cell_length_b     6.96077
_cell_length_c     6.96077
_cell_angle_alpha  83.31833
_cell_angle_beta   83.31834
_cell_angle_gamma  83.31833
_cell_volume       330.88746
_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 0.66421 0.66421 0.66421 1.00000
  Tb2 Tb 0.33579 0.33579 0.33579 1.00000
  Zn1 Zn 0.30235 0.69765 0.00000 1.00000
  Zn2 Zn 0.69765 1.00000 0.30235 1.00000
  Zn3 Zn 0.00000 0.30235 0.69765 1.00000
  Zn4 Zn 0.69765 0.30235 1.00000 1.00000
  Zn5 Zn 0.30235 0.00000 0.69765 1.00000
  Zn6 Zn 1.00000 0.69765 0.30235 1.00000
  Zn7 Zn 0.35475 0.35475 0.83012 1.00000
  Zn8 Zn 0.35475 0.83012 0.35475 1.00000
  Zn9 Zn 0.83012 0.35475 0.35475 1.00000
  Zn10 Zn 0.64525 0.16988 0.64525 1.00000
  Zn11 Zn 0.64525 0.64525 0.16988 1.00000
  Zn12 Zn 0.16988 0.64525 0.64525 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  Au4 Au 0.89442 0.89442 0.89442 1.00000
  Au5 Au 0.10558 0.10558 0.10558 1.00000
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