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ZrTa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007618982 · Space group: P1 (#1)

Basic Information

Formula
ZrTa(H4Pt)2
Alex-ID
agm007618982
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.17
ų
Cell a
3.1906
Å
Cell b
5.4844
Å
Cell c
6.0475
Å
α angle
105.02
°
β angle
91.45
°
γ angle
89.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa(H4Pt)2
Zr
1.00 · 8.3%
Ta
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
-0.2129
eV/atom
Corrected total energy
-61.0501
eV
Raw total energy
-61.0501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2712_spg1

Decomposition

TaPt2 Zr4H15 H2

Computed at

2025-05-27 09:39:40

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: agm007618982).

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 agm007618982
data_agm007618982
_cell_length_a     3.19064
_cell_length_b     5.48440
_cell_length_c     6.04749
_cell_angle_alpha  105.01718
_cell_angle_beta   91.45150
_cell_angle_gamma  89.21739
_cell_volume       102.17369
_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 0.93923 0.99332 0.01102 1.00000
  Ta1 Ta 0.44516 0.92192 0.49636 1.00000
  H1 H 0.15531 0.58038 0.45869 1.00000
  H2 H 0.44858 0.38496 0.13401 1.00000
  H3 H 0.43307 0.27287 0.56105 1.00000
  H4 H 0.44461 0.04075 0.22780 1.00000
  H5 H 0.92254 0.57737 0.70564 1.00000
  H6 H 0.94550 0.08708 0.41344 1.00000
  H7 H 0.94694 0.94907 0.67152 1.00000
  H8 H 0.43524 0.08341 0.82912 1.00000
  Pt1 Pt 0.94480 0.55689 0.19661 1.00000
  Pt2 Pt 0.43901 0.55199 0.79475 1.00000
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