Navigation

HEAS Data Platform · Materials Science Database

Ta2ZnH6Os

Alexandria ALEX

Alex-ID: agm007333652 · Space group: P-1 (#2)

Basic Information

Formula
Ta2ZnH6Os
Alex-ID
agm007333652
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
92.29
ų
Cell a
4.7221
Å
Cell b
5.1059
Å
Cell c
5.0879
Å
α angle
95.01
°
β angle
115.15
°
γ angle
117.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2ZnH6Os
Ta
2.00 · 20.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-55.4505
eV
Raw total energy
-55.4505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1513
eV
DOS at Fermi level
3.3278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_763_spg2

Decomposition

ZnH8Os Ta2H2Os TaH2 Zn

Computed at

2024-03-26 06:53:09.070417

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: agm007333652).

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 agm007333652
data_agm007333652
_cell_length_a     4.72210
_cell_length_b     5.10592
_cell_length_c     5.08794
_cell_angle_alpha  95.00939
_cell_angle_beta   115.14826
_cell_angle_gamma  117.38921
_cell_volume       92.29188
_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
  Ta1 Ta 0.24270 0.59693 0.87761 1.00000
  Ta2 Ta 0.75730 0.40307 0.12239 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81819 0.23202 0.82422 1.00000
  H2 H 0.69828 0.28956 0.46850 1.00000
  H3 H 0.70688 0.74204 0.31847 1.00000
  H4 H 0.29312 0.25796 0.68153 1.00000
  H5 H 0.30172 0.71044 0.53150 1.00000
  H6 H 0.18181 0.76798 0.17578 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
Get direct link