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HEAS Data Platform · Materials Science Database

ZrTaH6

Alexandria ALEX

Alex-ID: agm090399740 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
ZrTaH6
Alex-ID
agm090399740
Elements
3
Sites
32
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.77
ų
Cell a
5.7057
Å
Cell b
6.3377
Å
Cell c
6.6773
Å
α angle
85.45
°
β angle
79.63
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTaH6
Zr
4.00 · 12.5%
Ta
4.00 · 12.5%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.2720
eV/atom
Corrected total energy
-168.0623
eV
Raw total energy
-168.0623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1760
eV
DOS at Fermi level
4.4533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2019_spg1

Decomposition

Zr4H15 Zr(TaH4)2 H2

Computed at

2025-05-27 20:59:45

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: agm090399740).

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 agm090399740
data_agm090399740
_cell_length_a     5.70571
_cell_length_b     6.33770
_cell_length_c     6.67726
_cell_angle_alpha  85.45495
_cell_angle_beta   79.63104
_cell_angle_gamma  89.31023
_cell_volume       236.76626
_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
  Zr1 Zr 0.23301 0.13834 0.20685 1.00000
  Zr2 Zr 0.74451 0.78817 0.17680 1.00000
  Zr3 Zr 0.29705 0.70157 0.87347 1.00000
  Zr4 Zr 0.79815 0.43015 0.82312 1.00000
  Ta1 Ta 0.85505 0.93756 0.65225 1.00000
  Ta2 Ta 0.33002 0.21354 0.69318 1.00000
  Ta3 Ta 0.71792 0.29013 0.33073 1.00000
  Ta4 Ta 0.18850 0.58775 0.39883 1.00000
  H1 H 0.86142 0.48876 0.48314 1.00000
  H2 H 0.95003 0.14618 0.43859 1.00000
  H3 H 0.17334 0.30362 0.48091 1.00000
  H4 H 0.68694 0.85052 0.46763 1.00000
  H5 H 0.95114 0.63292 0.97001 1.00000
  H6 H 0.99426 0.17127 0.77211 1.00000
  H7 H 0.25285 0.46427 0.15320 1.00000
  H8 H 0.73731 0.96519 0.92510 1.00000
  H9 H 0.33562 0.02232 0.92919 1.00000
  H10 H 0.39187 0.83943 0.28383 1.00000
  H11 H 0.87388 0.07714 0.17558 1.00000
  H12 H 0.64599 0.70374 0.71202 1.00000
  H13 H 0.54001 0.54972 0.32296 1.00000
  H14 H 0.57832 0.25170 0.10601 1.00000
  H15 H 0.41170 0.37971 0.89193 1.00000
  H16 H 0.57651 0.61174 0.01316 1.00000
  H17 H 0.45430 0.10255 0.42689 1.00000
  H18 H 0.21884 0.93678 0.67110 1.00000
  H19 H 0.09964 0.88509 0.42989 1.00000
  H20 H 0.66837 0.20315 0.65340 1.00000
  H21 H 0.37051 0.53815 0.61222 1.00000
  H22 H 0.10374 0.77126 0.16330 1.00000
  H23 H 0.93541 0.34974 0.09000 1.00000
  H24 H 0.02380 0.66785 0.67261 1.00000
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