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Tb2ZnNi3

Alexandria ALEX

Alex-ID: agm005683501 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tb2ZnNi3
Alex-ID
agm005683501
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
217.11
ų
Cell a
4.1249
Å
Cell b
4.1249
Å
Cell c
14.7345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ZnNi3
Tb
4.00 · 33.3%
Zn
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.3732
eV/atom
Corrected total energy
-60.2677
eV
Raw total energy
-60.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
13.3687
Total magnetisation
0.8706
μB

Additional Information

Prototype ID

AB2C3_14_spg194

Decomposition

Tb3(ZnNi3)2 Tb2ZnNi2 TbNi

Computed at

2023-08-23 09:54:25.294299

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: agm005683501).

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 agm005683501
data_agm005683501
_cell_length_a     4.12487
_cell_length_b     4.12487
_cell_length_c     14.73447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       217.11316
_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 0.00000 0.00000 0.62039 1.00000
  Tb2 Tb 0.00000 0.00000 0.37961 1.00000
  Tb3 Tb 0.00000 0.00000 0.12039 1.00000
  Tb4 Tb 0.00000 0.00000 0.87961 1.00000
  Zn1 Zn 0.66667 0.33333 0.75000 1.00000
  Zn2 Zn 0.33333 0.66667 0.25000 1.00000
  Ni1 Ni 0.66667 0.33333 0.25000 1.00000
  Ni2 Ni 0.33333 0.66667 0.75000 1.00000
  Ni3 Ni 0.66667 0.33333 0.50056 1.00000
  Ni4 Ni 0.33333 0.66667 0.49944 1.00000
  Ni5 Ni 0.33333 0.66667 0.00056 1.00000
  Ni6 Ni 0.66667 0.33333 0.99944 1.00000
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