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Tb3(Zn2Ni)2

Alexandria ALEX

Alex-ID: agm005609144 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(Zn2Ni)2
Alex-ID
agm005609144
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.32
ų
Cell a
4.3064
Å
Cell b
5.7118
Å
Cell c
8.0832
Å
α angle
71.67
°
β angle
74.55
°
γ angle
67.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Zn2Ni)2
Tb
3.00 · 33.3%
Zn
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.3867
eV/atom
Corrected total energy
-34.0577
eV
Raw total energy
-34.0577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

TbZnNi TbZn2

Computed at

2023-06-27 17:33:38.262785

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: agm005609144).

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 agm005609144
data_agm005609144
_cell_length_a     4.30638
_cell_length_b     5.71184
_cell_length_c     8.08320
_cell_angle_alpha  71.66662
_cell_angle_beta   74.55112
_cell_angle_gamma  67.85390
_cell_volume       172.32219
_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 0.31805 0.71936 0.64453 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.68195 0.28064 0.35547 1.00000
  Zn1 Zn 0.28341 0.37787 0.05531 1.00000
  Zn2 Zn 0.71659 0.62213 0.94469 1.00000
  Zn3 Zn 0.03371 0.30052 0.63207 1.00000
  Zn4 Zn 0.96629 0.69948 0.36793 1.00000
  Ni1 Ni 0.40235 0.93111 0.26418 1.00000
  Ni2 Ni 0.59765 0.06889 0.73582 1.00000
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