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Tb6Zn

Alexandria ALEX

Alex-ID: agm017452019 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb6Zn
Alex-ID
agm017452019
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.05
ų
Cell a
16.3812
Å
Cell b
16.3812
Å
Cell c
16.3812
Å
α angle
167.50
°
β angle
167.50
°
γ angle
17.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Zn
Tb
6.00 · 85.7%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.0830
eV/atom
Corrected total energy
-29.6529
eV
Raw total energy
-29.6529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.4438
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6_5_spg139

Decomposition

Tb2Zn Tb

Computed at

2025-04-20 03:57:53

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: agm017452019).

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 agm017452019
data_agm017452019
_cell_length_a     16.38121
_cell_length_b     16.38121
_cell_length_c     16.38121
_cell_angle_alpha  167.49564
_cell_angle_beta   167.49564
_cell_angle_gamma  17.71929
_cell_volume       206.05266
_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 0.55534 0.55534 0.00000 1.00000
  Tb2 Tb 0.44466 0.44466 0.00000 1.00000
  Tb3 Tb 0.71126 0.71126 0.00000 1.00000
  Tb4 Tb 0.28874 0.28874 0.00000 1.00000
  Tb5 Tb 0.86583 0.86583 0.00000 1.00000
  Tb6 Tb 0.13417 0.13417 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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