Navigation

HEAS Data Platform · Materials Science Database

TiH8Os4Pd

Alexandria ALEX

Alex-ID: agm006972183 · Space group: P1 (#1)

Basic Information

Formula
TiH8Os4Pd
Alex-ID
agm006972183
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.37
ų
Cell a
5.4478
Å
Cell b
5.5121
Å
Cell c
5.6403
Å
α angle
57.49
°
β angle
60.37
°
γ angle
67.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH8Os4Pd
Ti
1.00 · 7.1%
H
8.00 · 57.1%
Os
4.00 · 28.6%
Pd
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2843
eV/atom
Formation energy
0.1248
eV/atom
Corrected total energy
-82.1777
eV
Raw total energy
-82.1776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0768
eV
DOS at Fermi level
4.7856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_392_spg1

Decomposition

H4Pd TiH2 Os H2

Computed at

2024-03-16 06:48:19.469555

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: agm006972183).

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 agm006972183
data_agm006972183
_cell_length_a     5.44779
_cell_length_b     5.51208
_cell_length_c     5.64030
_cell_angle_alpha  57.49235
_cell_angle_beta   60.37411
_cell_angle_gamma  67.06069
_cell_volume       122.36941
_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 0.62181 0.98324 0.50147 1.00000
  H1 H 0.63264 0.43510 0.25504 1.00000
  H2 H 0.21831 0.34270 0.74185 1.00000
  H3 H 0.67729 0.32734 0.74279 1.00000
  H4 H 0.80772 0.88496 0.80377 1.00000
  H5 H 0.31906 0.69016 0.68114 1.00000
  H6 H 0.77416 0.65678 0.29542 1.00000
  H7 H 0.27452 0.71688 0.31880 1.00000
  H8 H 0.47930 0.05318 0.15973 1.00000
  Os1 Os 0.11556 0.00038 0.46552 1.00000
  Os2 Os 0.99159 0.50635 0.50927 1.00000
  Os3 Os 0.48337 0.40713 0.05690 1.00000
  Os4 Os 0.98185 0.51505 0.00534 1.00000
  Pd1 Pd 0.12281 0.98077 0.96296 1.00000
Get direct link