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TaZn3H8

Alexandria ALEX

Alex-ID: agm007444766 · Space group: C2 (#5)

Basic Information

Formula
TaZn3H8
Alex-ID
agm007444766
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
126.44
ų
Cell a
5.2311
Å
Cell b
5.2312
Å
Cell c
5.2839
Å
α angle
92.54
°
β angle
92.50
°
γ angle
61.11
°

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
0.0806
eV/atom
Formation energy
-0.0007
eV/atom
Corrected total energy
-41.6136
eV
Raw total energy
-41.6136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_3_spg164

Decomposition

ZnH2 TaH2

Computed at

2025-05-27 09:12:05

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: agm007444766).

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 agm007444766
data_agm007444766
_cell_length_a     5.23115
_cell_length_b     5.23118
_cell_length_c     5.28390
_cell_angle_alpha  92.53767
_cell_angle_beta   92.50262
_cell_angle_gamma  61.11109
_cell_volume       126.43561
_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 0.98946 0.01056 0.00001 1.00000
  Zn1 Zn 0.99929 0.00077 0.50002 1.00000
  Zn2 Zn 0.71668 0.64957 0.96550 1.00000
  Zn3 Zn 0.35039 0.28334 0.03449 1.00000
  H1 H 0.06756 0.26086 0.80475 1.00000
  H2 H 0.62834 0.22170 0.82352 1.00000
  H3 H 0.36375 0.79479 0.83832 1.00000
  H4 H 0.73891 0.93276 0.19531 1.00000
  H5 H 0.77820 0.37178 0.17653 1.00000
  H6 H 0.20497 0.63642 0.16159 1.00000
  H7 H 0.23948 0.07711 0.23449 1.00000
  H8 H 0.92298 0.76035 0.76547 1.00000
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