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Th2Si7Pt12

Alexandria ALEX

Alex-ID: agm005659980 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Th2Si7Pt12
Alex-ID
agm005659980
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
348.73
ų
Cell a
4.0117
Å
Cell b
10.0187
Å
Cell c
10.0187
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Si7Pt12
Th
2.00 · 9.5%
Si
7.00 · 33.3%
Pt
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.8635
eV/atom
Corrected total energy
-143.9963
eV
Raw total energy
-143.9963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.4039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Th3Si11Pt23 Th(SiPt)2 SiPt2

Computed at

2023-06-21 09:11:03.306889

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: agm005659980).

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 agm005659980
data_agm005659980
_cell_length_a     4.01174
_cell_length_b     10.01875
_cell_length_c     10.01875
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.73031
_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
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.66667 0.33333 1.00000
  Si1 Si 0.00000 0.33333 0.66667 1.00000
  Si2 Si 0.00000 0.04862 0.77875 1.00000
  Si3 Si 0.00000 0.73014 0.95138 1.00000
  Si4 Si 0.00000 0.22125 0.26986 1.00000
  Si5 Si 0.50000 0.62438 0.55932 1.00000
  Si6 Si 0.50000 0.93494 0.37562 1.00000
  Si7 Si 0.50000 0.44068 0.06506 1.00000
  Pt1 Pt 0.50000 0.87785 0.58856 1.00000
  Pt2 Pt 0.50000 0.71070 0.12215 1.00000
  Pt3 Pt 0.50000 0.41144 0.28930 1.00000
  Pt4 Pt 0.50000 0.21447 0.80838 1.00000
  Pt5 Pt 0.50000 0.59390 0.78553 1.00000
  Pt6 Pt 0.50000 0.19162 0.40610 1.00000
  Pt7 Pt 0.00000 0.06416 0.54321 1.00000
  Pt8 Pt 0.00000 0.47905 0.93584 1.00000
  Pt9 Pt 0.00000 0.45679 0.52095 1.00000
  Pt10 Pt 0.00000 0.79214 0.74388 1.00000
  Pt11 Pt 0.00000 0.95173 0.20786 1.00000
  Pt12 Pt 0.00000 0.25612 0.04827 1.00000
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