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Ti8Si2Pt

Alexandria ALEX

Alex-ID: agm003526331 · Space group: C2/m (#12)

Basic Information

Formula
Ti8Si2Pt
Alex-ID
agm003526331
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.04
ų
Cell a
4.0222
Å
Cell b
6.7277
Å
Cell c
7.5020
Å
α angle
114.16
°
β angle
105.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Si2Pt
Ti
8.00 · 72.7%
Si
2.00 · 18.2%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.4905
eV/atom
Corrected total energy
-85.4886
eV
Raw total energy
-85.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
11.7821
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ti5Si3 Ti3Pt Ti

Computed at

2022-03-17 17:46:39.916077

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: agm003526331).

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 agm003526331
data_agm003526331
_cell_length_a     4.02219
_cell_length_b     6.72772
_cell_length_c     7.50200
_cell_angle_alpha  114.16255
_cell_angle_beta   105.54972
_cell_angle_gamma  90.00000
_cell_volume       177.04426
_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
  Ti1 Ti 0.41251 0.54606 0.82501 1.00000
  Ti2 Ti 0.67482 0.91488 0.34964 1.00000
  Ti3 Ti 0.82178 0.73355 0.64355 1.00000
  Ti4 Ti 0.96417 0.21831 0.92835 1.00000
  Ti5 Ti 0.17822 0.26645 0.35645 1.00000
  Ti6 Ti 0.32518 0.08512 0.65036 1.00000
  Ti7 Ti 0.58749 0.45394 0.17499 1.00000
  Ti8 Ti 0.03583 0.78169 0.07165 1.00000
  Si1 Si 0.80624 0.33017 0.61247 1.00000
  Si2 Si 0.19376 0.66983 0.38753 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
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