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TaZnH4

Alexandria ALEX

Alex-ID: agm006651968 · Space group: P-1 (#2)

Basic Information

Formula
TaZnH4
Alex-ID
agm006651968
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
95.67
ų
Cell a
5.0120
Å
Cell b
5.1723
Å
Cell c
4.9977
Å
α angle
103.62
°
β angle
114.92
°
γ angle
112.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaZnH4
Ta
2.00 · 16.7%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
0.0008
eV/atom
Corrected total energy
-52.1704
eV
Raw total energy
-52.1704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1198
eV
DOS at Fermi level
2.0176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

ZnH2 TaH2

Computed at

2025-05-26 23:35:28

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: agm006651968).

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 agm006651968
data_agm006651968
_cell_length_a     5.01197
_cell_length_b     5.17235
_cell_length_c     4.99770
_cell_angle_alpha  103.62282
_cell_angle_beta   114.91521
_cell_angle_gamma  112.46077
_cell_volume       95.66937
_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 0.60159 0.35339 0.22974 1.00000
  Ta2 Ta 0.39841 0.64661 0.77026 1.00000
  Zn1 Zn 0.81983 0.04841 0.60045 1.00000
  Zn2 Zn 0.18017 0.95159 0.39955 1.00000
  H1 H 0.27634 0.29768 0.35861 1.00000
  H2 H 0.71758 0.09669 0.99562 1.00000
  H3 H 0.33253 0.52259 0.07663 1.00000
  H4 H 0.94391 0.50041 0.68405 1.00000
  H5 H 0.05609 0.49959 0.31595 1.00000
  H6 H 0.66747 0.47741 0.92337 1.00000
  H7 H 0.28242 0.90331 0.00438 1.00000
  H8 H 0.72366 0.70232 0.64139 1.00000
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