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Tb2Zn2SiNi5

Alexandria ALEX

Alex-ID: agm005133129 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb2Zn2SiNi5
Alex-ID
agm005133129
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
298.80
ų
Cell a
3.1910
Å
Cell b
9.6767
Å
Cell c
9.6767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zn2SiNi5
Tb
4.00 · 20.0%
Zn
4.00 · 20.0%
Si
2.00 · 10.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2282
eV/atom
Formation energy
-0.3020
eV/atom
Corrected total energy
-98.3677
eV
Raw total energy
-98.3677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

TbZn3Ni2 TbSiNi4 Tb3(ZnNi3)2 Tb(SiNi)2

Computed at

2022-07-15 05:47:03.209660

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: agm005133129).

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 agm005133129
data_agm005133129
_cell_length_a     3.19102
_cell_length_b     9.67669
_cell_length_c     9.67669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.80184
_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 0.67409 0.17409 1.00000
  Tb2 Tb 0.00000 0.32591 0.82591 1.00000
  Tb3 Tb 0.00000 0.17409 0.32591 1.00000
  Tb4 Tb 0.00000 0.82591 0.67409 1.00000
  Zn1 Zn 0.00000 0.12733 0.62733 1.00000
  Zn2 Zn 0.00000 0.87267 0.37267 1.00000
  Zn3 Zn 0.00000 0.62733 0.87267 1.00000
  Zn4 Zn 0.00000 0.37267 0.12733 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.18541 0.04913 1.00000
  Ni2 Ni 0.50000 0.81459 0.95087 1.00000
  Ni3 Ni 0.50000 0.04913 0.81459 1.00000
  Ni4 Ni 0.50000 0.68541 0.45087 1.00000
  Ni5 Ni 0.50000 0.95087 0.18541 1.00000
  Ni6 Ni 0.50000 0.31459 0.54913 1.00000
  Ni7 Ni 0.50000 0.54913 0.68541 1.00000
  Ni8 Ni 0.50000 0.45087 0.31459 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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