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TbSi2Pt7Pb2

Alexandria ALEX

Alex-ID: agm004591193 · Space group: I4/mmm (#139)

Basic Information

Formula
TbSi2Pt7Pb2
Alex-ID
agm004591193
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.85
ų
Cell a
4.0056
Å
Cell b
4.0056
Å
Cell c
15.4457
Å
α angle
82.76
°
β angle
82.76
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSi2Pt7Pb2
Tb
1.00 · 8.3%
Si
2.00 · 16.7%
Pt
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-0.5999
eV/atom
Corrected total energy
-72.7102
eV
Raw total energy
-72.7102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

TbSi2Pt7 TbSiPt3 PtPb4 SiPt2

Computed at

2022-06-26 05:19:32.507825

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: agm004591193).

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 agm004591193
data_agm004591193
_cell_length_a     4.00557
_cell_length_b     4.00557
_cell_length_c     15.44570
_cell_angle_alpha  82.75865
_cell_angle_beta   82.75865
_cell_angle_gamma  90.03410
_cell_volume       243.84809
_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 0.61323 0.61323 0.76707 1.00000
  Si2 Si 0.38677 0.38677 0.23293 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.30801 0.30801 0.38517 1.00000
  Pt3 Pt 0.69199 0.69199 0.61483 1.00000
  Pt4 Pt 0.92924 0.42938 0.14587 1.00000
  Pt5 Pt 0.42938 0.92924 0.14587 1.00000
  Pt6 Pt 0.57062 0.07076 0.85413 1.00000
  Pt7 Pt 0.07076 0.57062 0.85413 1.00000
  Pb1 Pb 0.79170 0.79170 0.41840 1.00000
  Pb2 Pb 0.20830 0.20830 0.58160 1.00000
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