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TbSiPt3

Alexandria ALEX

Alex-ID: agm013301352 · Space group: Cmcm (#63)

Basic Information

Formula
TbSiPt3
Alex-ID
agm013301352
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
180.12
ų
Cell a
6.2216
Å
Cell b
6.2216
Å
Cell c
5.7192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSiPt3
Tb
2.00 · 20.0%
Si
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.0615
eV/atom
Corrected total energy
-67.2542
eV
Raw total energy
-67.2542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_274_spg63

Decomposition

TbSiPt3

Computed at

2024-06-27 13:23:02.559788

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: agm013301352).

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 agm013301352
data_agm013301352
_cell_length_a     6.22160
_cell_length_b     6.22160
_cell_length_c     5.71925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.55131
_cell_volume       180.11542
_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 0.76081 0.23919 0.75000 1.00000
  Tb2 Tb 0.23919 0.76081 0.25000 1.00000
  Si1 Si 0.88733 0.11267 0.25000 1.00000
  Si2 Si 0.11267 0.88733 0.75000 1.00000
  Pt1 Pt 0.68154 0.31846 0.25000 1.00000
  Pt2 Pt 0.31846 0.68154 0.75000 1.00000
  Pt3 Pt 0.73978 0.73978 0.50000 1.00000
  Pt4 Pt 0.73978 0.73978 0.00000 1.00000
  Pt5 Pt 0.26022 0.26022 0.00000 1.00000
  Pt6 Pt 0.26022 0.26022 0.50000 1.00000
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