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TaZn3H8

Alexandria ALEX

Alex-ID: agm007172967 · Space group: P-1 (#2)

Basic Information

Formula
TaZn3H8
Alex-ID
agm007172967
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
101.06
ų
Cell a
3.1907
Å
Cell b
5.5333
Å
Cell c
6.3360
Å
α angle
75.24
°
β angle
74.93
°
γ angle
72.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaZn3H8
Ta
1.00 · 8.3%
Zn
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
0.1109
eV/atom
Corrected total energy
-40.2745
eV
Raw total energy
-40.2745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_875_spg2

Decomposition

ZnH2 TaH2

Computed at

2024-08-14 10:09:49.176011

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: agm007172967).

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 agm007172967
data_agm007172967
_cell_length_a     3.19072
_cell_length_b     5.53328
_cell_length_c     6.33599
_cell_angle_alpha  75.24426
_cell_angle_beta   74.93251
_cell_angle_gamma  72.40115
_cell_volume       101.05936
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.41926 0.45428 0.20341 1.00000
  Zn3 Zn 0.58074 0.54572 0.79659 1.00000
  H1 H 0.37454 0.16538 0.57918 1.00000
  H2 H 0.22563 0.70577 0.35264 1.00000
  H3 H 0.62546 0.83462 0.42082 1.00000
  H4 H 0.90357 0.35530 0.32911 1.00000
  H5 H 0.09643 0.64470 0.67089 1.00000
  H6 H 0.24262 0.06632 0.17083 1.00000
  H7 H 0.75738 0.93368 0.82917 1.00000
  H8 H 0.77437 0.29423 0.64736 1.00000
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