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Tb2Zn6In

Alexandria ALEX

Alex-ID: agm005666268 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2Zn6In
Alex-ID
agm005666268
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
173.14
ų
Cell a
5.8775
Å
Cell b
5.8299
Å
Cell c
5.8333
Å
α angle
119.98
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zn6In
Tb
2.00 · 22.2%
Zn
6.00 · 66.7%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.2872
eV/atom
Corrected total energy
-22.2885
eV
Raw total energy
-22.2885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Tb13Zn58 TbZn3 TbIn3

Computed at

2023-07-12 23:48:43.527582

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: agm005666268).

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 agm005666268
data_agm005666268
_cell_length_a     5.87755
_cell_length_b     5.82988
_cell_length_c     5.83335
_cell_angle_alpha  119.98031
_cell_angle_beta   89.97065
_cell_angle_gamma  90.00001
_cell_volume       173.13712
_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 0.84952 0.66671 0.33342 1.00000
  Tb2 Tb 0.15048 0.33329 0.66658 1.00000
  Zn1 Zn 0.34734 0.36628 0.18308 1.00000
  Zn2 Zn 0.34745 0.81675 0.63349 1.00000
  Zn3 Zn 0.34734 0.81680 0.18308 1.00000
  Zn4 Zn 0.65266 0.63372 0.81692 1.00000
  Zn5 Zn 0.65255 0.18325 0.36651 1.00000
  Zn6 Zn 0.65266 0.18320 0.81692 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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