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Tb2Si7Pt12

Alexandria ALEX

Alex-ID: agm027806325 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Tb2Si7Pt12
Alex-ID
agm027806325
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
339.53
ų
Cell a
9.9831
Å
Cell b
9.9831
Å
Cell c
3.9339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Si7Pt12
Tb
2.00 · 9.5%
Si
7.00 · 33.3%
Pt
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.8748
eV/atom
Corrected total energy
-138.6524
eV
Raw total energy
-138.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Tb6Si19Pt30 Tb2Si4Pt7 SiPt2

Computed at

2024-12-06 06:27:00

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: agm027806325).

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 agm027806325
data_agm027806325
_cell_length_a     9.98306
_cell_length_b     9.98306
_cell_length_c     3.93391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.53295
_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 0.66667 0.33333 0.00000 1.00000
  Tb2 Tb 0.33333 0.66667 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.71342 0.59498 0.50000 1.00000
  Si3 Si 0.40502 0.11844 0.50000 1.00000
  Si4 Si 0.88156 0.28658 0.50000 1.00000
  Si5 Si 0.28852 0.40381 0.00000 1.00000
  Si6 Si 0.59619 0.88470 0.00000 1.00000
  Si7 Si 0.11530 0.71148 0.00000 1.00000
  Pt1 Pt 0.54462 0.61916 0.00000 1.00000
  Pt2 Pt 0.38084 0.92546 0.00000 1.00000
  Pt3 Pt 0.07454 0.45538 0.00000 1.00000
  Pt4 Pt 0.88556 0.73978 0.00000 1.00000
  Pt5 Pt 0.26022 0.14578 0.00000 1.00000
  Pt6 Pt 0.85422 0.11444 0.00000 1.00000
  Pt7 Pt 0.73055 0.84767 0.50000 1.00000
  Pt8 Pt 0.15233 0.88289 0.50000 1.00000
  Pt9 Pt 0.11711 0.26945 0.50000 1.00000
  Pt10 Pt 0.45483 0.38065 0.50000 1.00000
  Pt11 Pt 0.61935 0.07418 0.50000 1.00000
  Pt12 Pt 0.92582 0.54517 0.50000 1.00000
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