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HEAS Data Platform · Materials Science Database

Tb3ZnNi14

Alexandria ALEX

Alex-ID: agm022366123 · Space group: R3m (#160)

Basic Information

Formula
Tb3ZnNi14
Alex-ID
agm022366123
Elements
3
Sites
18
Space group
R3m (#160)
Crystal system
trigonal
Volume
246.42
ų
Cell a
12.2510
Å
Cell b
12.2510
Å
Cell c
12.2510
Å
α angle
23.00
°
β angle
23.00
°
γ angle
23.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ZnNi14
Tb
3.00 · 16.7%
Zn
1.00 · 5.6%
Ni
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.3364
eV/atom
Corrected total energy
-102.2049
eV
Raw total energy
-102.2049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7528
Total magnetisation
2.1068
μB

Additional Information

Prototype ID

AB3C14_2_spg160

Decomposition

TbZnNi4 TbNi5

Computed at

2024-11-16 03:17:35.236920

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: agm022366123).

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 agm022366123
data_agm022366123
_cell_length_a     12.25099
_cell_length_b     12.25099
_cell_length_c     12.25099
_cell_angle_alpha  23.00238
_cell_angle_beta   23.00238
_cell_angle_gamma  23.00238
_cell_volume       246.42063
_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 0.05123 0.05123 0.05123 1.00000
  Tb2 Tb 0.94363 0.94363 0.94363 1.00000
  Tb3 Tb 0.15214 0.15214 0.15214 1.00000
  Zn1 Zn 0.85426 0.85426 0.85426 1.00000
  Ni1 Ni 0.61199 0.10845 0.61199 1.00000
  Ni2 Ni 0.10845 0.61199 0.61199 1.00000
  Ni3 Ni 0.61199 0.61199 0.10845 1.00000
  Ni4 Ni 0.38888 0.88863 0.38888 1.00000
  Ni5 Ni 0.88863 0.38888 0.38888 1.00000
  Ni6 Ni 0.38888 0.38888 0.88863 1.00000
  Ni7 Ni 0.38900 0.38900 0.38900 1.00000
  Ni8 Ni 0.61151 0.61151 0.61151 1.00000
  Ni9 Ni 0.27768 0.27768 0.27768 1.00000
  Ni10 Ni 0.72210 0.72210 0.72210 1.00000
  Ni11 Ni 0.50040 0.50040 0.50040 1.00000
  Ni12 Ni 0.00015 0.49954 0.49954 1.00000
  Ni13 Ni 0.49954 0.49954 0.00015 1.00000
  Ni14 Ni 0.49954 0.00015 0.49954 1.00000
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