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Tb2ZnNi9

Alexandria ALEX

Alex-ID: agm003538680 · Space group: R-3m (#166)

Basic Information

Formula
Tb2ZnNi9
Alex-ID
agm003538680
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.29
ų
Cell a
4.9002
Å
Cell b
4.9002
Å
Cell c
8.5274
Å
α angle
73.30
°
β angle
73.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ZnNi9
Tb
2.00 · 16.7%
Zn
1.00 · 8.3%
Ni
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.2052
eV/atom
Corrected total energy
-65.0605
eV
Raw total energy
-65.0605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
11.8889
Total magnetisation
2.1180
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

TbZnNi4 TbNi5

Computed at

2022-03-19 02:52:00.042826

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: agm003538680).

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 agm003538680
data_agm003538680
_cell_length_a     4.90023
_cell_length_b     4.90023
_cell_length_c     8.52744
_cell_angle_alpha  73.30234
_cell_angle_beta   73.30234
_cell_angle_gamma  60.00000
_cell_volume       167.28623
_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 0.86547 0.86547 0.40359 1.00000
  Tb2 Tb 0.13453 0.13453 0.59641 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66703 0.66703 0.99891 1.00000
  Ni2 Ni 0.33297 0.33297 0.00109 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.41843 0.41843 0.24335 1.00000
  Ni5 Ni 0.91978 0.41843 0.24335 1.00000
  Ni6 Ni 0.41843 0.91978 0.24335 1.00000
  Ni7 Ni 0.58157 0.58157 0.75665 1.00000
  Ni8 Ni 0.58157 0.08022 0.75665 1.00000
  Ni9 Ni 0.08022 0.58157 0.75665 1.00000
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