Navigation

HEAS Data Platform · Materials Science Database

Tb2Zn3Ni

Alexandria ALEX

Alex-ID: agm017350147 · Space group: Cm (#8)

Basic Information

Formula
Tb2Zn3Ni
Alex-ID
agm017350147
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
114.96
ų
Cell a
5.4312
Å
Cell b
5.4312
Å
Cell c
6.9662
Å
α angle
53.56
°
β angle
126.44
°
γ angle
132.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zn3Ni
Tb
2.00 · 33.3%
Zn
3.00 · 50.0%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.3855
eV/atom
Corrected total energy
-21.1962
eV
Raw total energy
-21.1962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0880
eV
DOS at Fermi level
3.8290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

TbZnNi TbZn2

Computed at

2025-04-13 17:02:49

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: agm017350147).

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 agm017350147
data_agm017350147
_cell_length_a     5.43116
_cell_length_b     5.43116
_cell_length_c     6.96618
_cell_angle_alpha  53.55719
_cell_angle_beta   126.44281
_cell_angle_gamma  132.69794
_cell_volume       114.95919
_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 0.55000 0.45000 0.30907 1.00000
  Tb2 Tb 0.45267 0.54733 0.70744 1.00000
  Zn1 Zn 0.84225 0.15775 0.29805 1.00000
  Zn2 Zn 0.82750 0.17250 0.88721 1.00000
  Zn3 Zn 0.16836 0.83164 0.10137 1.00000
  Ni1 Ni 0.15903 0.84097 0.69686 1.00000
Get direct link