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TiH12Pt5

Alexandria ALEX

Alex-ID: agm006545985 · Space group: P-1 (#2)

Basic Information

Formula
TiH12Pt5
Alex-ID
agm006545985
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
167.63
ų
Cell a
4.7366
Å
Cell b
4.8197
Å
Cell c
7.7933
Å
α angle
89.27
°
β angle
102.53
°
γ angle
104.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH12Pt5
Ti
1.00 · 5.6%
H
12.00 · 66.7%
Pt
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-77.9436
eV
Raw total energy
-77.9436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
2.4818
Total magnetisation
0.2386
μB

Additional Information

Prototype ID

AB5C12_279_spg2

Decomposition

H10Pt H3Pt TiPt3

Computed at

2024-02-26 10:36:36

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: agm006545985).

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 agm006545985
data_agm006545985
_cell_length_a     4.73659
_cell_length_b     4.81972
_cell_length_c     7.79330
_cell_angle_alpha  89.26775
_cell_angle_beta   102.52817
_cell_angle_gamma  104.93761
_cell_volume       167.63273
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.27192 0.94379 0.87819 1.00000
  H2 H 0.72808 0.05621 0.12181 1.00000
  H3 H 0.22160 0.95970 0.22869 1.00000
  H4 H 0.77840 0.04030 0.77131 1.00000
  H5 H 0.08228 0.47988 0.72223 1.00000
  H6 H 0.91772 0.52012 0.27777 1.00000
  H7 H 0.48626 0.38521 0.67835 1.00000
  H8 H 0.51374 0.61479 0.32165 1.00000
  H9 H 0.05226 0.77831 0.54314 1.00000
  H10 H 0.94774 0.22169 0.45686 1.00000
  H11 H 0.76263 0.65599 0.94090 1.00000
  H12 H 0.23737 0.34401 0.05910 1.00000
  Pt1 Pt 0.10532 0.13785 0.66612 1.00000
  Pt2 Pt 0.89468 0.86215 0.33388 1.00000
  Pt3 Pt 0.55526 0.29484 0.22307 1.00000
  Pt4 Pt 0.44474 0.70516 0.77693 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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