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TbSi2Ni5Pt

Alexandria ALEX

Alex-ID: agm005168981 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbSi2Ni5Pt
Alex-ID
agm005168981
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
123.39
ų
Cell a
3.7352
Å
Cell b
3.7352
Å
Cell c
8.8443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSi2Ni5Pt
Tb
1.00 · 11.1%
Si
2.00 · 22.2%
Ni
5.00 · 55.6%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3862
eV/atom
Formation energy
-0.2835
eV/atom
Corrected total energy
-53.0369
eV
Raw total energy
-53.0369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Si12Ni31 Tb3SiPt5 TbSiNi4 SiNi2

Computed at

2023-01-19 13:52:40.807723

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: agm005168981).

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 agm005168981
data_agm005168981
_cell_length_a     3.73517
_cell_length_b     3.73517
_cell_length_c     8.84429
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.39104
_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 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.12847 1.00000
  Si2 Si 0.50000 0.50000 0.87153 1.00000
  Ni1 Ni 0.00000 0.50000 0.26662 1.00000
  Ni2 Ni 0.50000 0.00000 0.26662 1.00000
  Ni3 Ni 0.00000 0.50000 0.73338 1.00000
  Ni4 Ni 0.50000 0.00000 0.73338 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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