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TiH4OsPt2

Alexandria ALEX

Alex-ID: agm007102647 · Space group: P1 (#1)

Basic Information

Formula
TiH4OsPt2
Alex-ID
agm007102647
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
81.70
ų
Cell a
4.8983
Å
Cell b
5.5178
Å
Cell c
5.4093
Å
α angle
128.21
°
β angle
82.97
°
γ angle
128.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH4OsPt2
Ti
1.00 · 12.5%
H
4.00 · 50.0%
Os
1.00 · 12.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2514
eV/atom
Formation energy
-0.1001
eV/atom
Corrected total energy
-45.0609
eV
Raw total energy
-45.0608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1407
eV
DOS at Fermi level
1.9650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_11_spg121

Decomposition

TiH2 TiPt3 Os H2

Computed at

2024-03-05 12:08:34.851275

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: agm007102647).

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 agm007102647
data_agm007102647
_cell_length_a     4.89831
_cell_length_b     5.51782
_cell_length_c     5.40935
_cell_angle_alpha  128.20999
_cell_angle_beta   82.97491
_cell_angle_gamma  128.29049
_cell_volume       81.69543
_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 0.68101 0.28325 0.06930 1.00000
  H1 H 0.90921 0.17569 0.43787 1.00000
  H2 H 0.69591 0.28885 0.69978 1.00000
  H3 H 0.14527 0.68822 0.56283 1.00000
  H4 H 0.35592 0.80715 0.11436 1.00000
  Os1 Os 0.47537 0.77037 0.38694 1.00000
  Pt1 Pt 0.93866 0.92531 0.79022 1.00000
  Pt2 Pt 0.18569 0.06117 0.32575 1.00000
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