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TlZn(NiH4)2

Alexandria ALEX

Alex-ID: agm007181716 · Space group: P-1 (#2)

Basic Information

Formula
TlZn(NiH4)2
Alex-ID
agm007181716
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
120.02
ų
Cell a
4.4055
Å
Cell b
4.4964
Å
Cell c
7.0714
Å
α angle
77.15
°
β angle
61.66
°
γ angle
81.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZn(NiH4)2
Tl
1.00 · 8.3%
Zn
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-40.8022
eV
Raw total energy
-40.8022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

TlH4 NiH4 ZnNi

Computed at

2025-05-27 08:37:52

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: agm007181716).

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 agm007181716
data_agm007181716
_cell_length_a     4.40552
_cell_length_b     4.49638
_cell_length_c     7.07142
_cell_angle_alpha  77.15156
_cell_angle_beta   61.65868
_cell_angle_gamma  81.21227
_cell_volume       120.01777
_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
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.62566 0.76934 0.90188 1.00000
  Ni2 Ni 0.37434 0.23066 0.09812 1.00000
  H1 H 0.73244 0.72757 0.67098 1.00000
  H2 H 0.45980 0.12629 0.86281 1.00000
  H3 H 0.26756 0.27243 0.32902 1.00000
  H4 H 0.00278 0.86911 0.76593 1.00000
  H5 H 0.99722 0.13089 0.23407 1.00000
  H6 H 0.73154 0.41272 0.97772 1.00000
  H7 H 0.26846 0.58728 0.02228 1.00000
  H8 H 0.54020 0.87371 0.13719 1.00000
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