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TiSi(HPt)2

Alexandria ALEX

Alex-ID: agm006803470 · Space group: P-1 (#2)

Basic Information

Formula
TiSi(HPt)2
Alex-ID
agm006803470
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
162.01
ų
Cell a
4.1999
Å
Cell b
5.3198
Å
Cell c
7.6867
Å
α angle
100.94
°
β angle
105.82
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiSi(HPt)2
Ti
2.00 · 16.7%
Si
2.00 · 16.7%
H
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2434
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-68.7487
eV
Raw total energy
-68.7487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0777
eV
DOS at Fermi level
5.0434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_232_spg2

Decomposition

TiH2 SiPt2

Computed at

2024-03-26 03:04:24.018212

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: agm006803470).

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 agm006803470
data_agm006803470
_cell_length_a     4.19989
_cell_length_b     5.31976
_cell_length_c     7.68671
_cell_angle_alpha  100.93989
_cell_angle_beta   105.81717
_cell_angle_gamma  89.88852
_cell_volume       162.00875
_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 0.71299 0.82136 0.92796 1.00000
  Ti2 Ti 0.28701 0.17864 0.07204 1.00000
  Si1 Si 0.66891 0.27772 0.82182 1.00000
  Si2 Si 0.33109 0.72228 0.17818 1.00000
  H1 H 0.82114 0.29660 0.35504 1.00000
  H2 H 0.23162 0.04345 0.49674 1.00000
  H3 H 0.17886 0.70340 0.64496 1.00000
  H4 H 0.76838 0.95655 0.50326 1.00000
  Pt1 Pt 0.83515 0.44936 0.16578 1.00000
  Pt2 Pt 0.88311 0.97217 0.29716 1.00000
  Pt3 Pt 0.11689 0.02783 0.70284 1.00000
  Pt4 Pt 0.16485 0.55064 0.83422 1.00000
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