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Tb2Sc(Zn4Ni)3

Alexandria ALEX

Alex-ID: agm004501792 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Sc(Zn4Ni)3
Alex-ID
agm004501792
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
343.68
ų
Cell a
8.0364
Å
Cell b
8.0364
Å
Cell c
8.0364
Å
α angle
57.24
°
β angle
57.24
°
γ angle
57.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc(Zn4Ni)3
Tb
2.00 · 11.1%
Sc
1.00 · 5.6%
Zn
12.00 · 66.7%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.4562
eV/atom
Formation energy
0.1240
eV/atom
Corrected total energy
-46.0544
eV
Raw total energy
-46.0544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1778
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

TbZn3Ni2 Tb2Zn13Ni4 Tb13Zn58 Sc2Zn3Ni2

Computed at

2022-06-21 17:41:03.472547

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: agm004501792).

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 agm004501792
data_agm004501792
_cell_length_a     8.03641
_cell_length_b     8.03641
_cell_length_c     8.03641
_cell_angle_alpha  57.24094
_cell_angle_beta   57.24094
_cell_angle_gamma  57.24094
_cell_volume       343.68471
_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 0.58819 0.58819 0.58819 1.00000
  Tb2 Tb 0.41181 0.41181 0.41181 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.23755 0.23755 0.85677 1.00000
  Zn2 Zn 0.83378 0.83378 0.47445 1.00000
  Zn3 Zn 0.47445 0.83378 0.83378 1.00000
  Zn4 Zn 0.85677 0.23755 0.23755 1.00000
  Zn5 Zn 0.83378 0.47445 0.83378 1.00000
  Zn6 Zn 0.23755 0.85677 0.23755 1.00000
  Zn7 Zn 0.76245 0.76245 0.14323 1.00000
  Zn8 Zn 0.16622 0.16622 0.52555 1.00000
  Zn9 Zn 0.52555 0.16622 0.16622 1.00000
  Zn10 Zn 0.14323 0.76245 0.76245 1.00000
  Zn11 Zn 0.16622 0.52555 0.16622 1.00000
  Zn12 Zn 0.76245 0.14323 0.76245 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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