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Tb(Si2Pt3)2

Alexandria ALEX

Alex-ID: agm003661370 · Space group: I-42m (#121)

Basic Information

Formula
Tb(Si2Pt3)2
Alex-ID
agm003661370
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
192.49
ų
Cell a
6.3878
Å
Cell b
6.3878
Å
Cell c
6.3878
Å
α angle
95.87
°
β angle
116.67
°
γ angle
116.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Si2Pt3)2
Tb
1.00 · 9.1%
Si
4.00 · 36.4%
Pt
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.7021
eV/atom
Corrected total energy
-70.5755
eV
Raw total energy
-70.5754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tb6Si19Pt30 SiPt SiPt2

Computed at

2022-04-08 13:07:31.704034

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: agm003661370).

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 agm003661370
data_agm003661370
_cell_length_a     6.38779
_cell_length_b     6.38779
_cell_length_c     6.38779
_cell_angle_alpha  95.87494
_cell_angle_beta   116.66808
_cell_angle_gamma  116.66808
_cell_volume       192.49135
_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 0.00000 1.00000
  Si1 Si 0.00000 0.14558 0.55588 1.00000
  Si2 Si 0.58970 0.44412 0.44412 1.00000
  Si3 Si 0.00000 0.55588 0.14558 1.00000
  Si4 Si 0.41030 0.85442 0.85442 1.00000
  Pt1 Pt 0.00000 0.78783 0.48364 1.00000
  Pt2 Pt 0.00000 0.48364 0.78783 1.00000
  Pt3 Pt 0.69581 0.21217 0.21217 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.30419 0.51636 0.51636 1.00000
  Pt6 Pt 0.50000 0.50000 0.00000 1.00000
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