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Zr2H5Pt2

Alexandria ALEX

Alex-ID: agm007307747 · Space group: Imma (#74)

Basic Information

Formula
Zr2H5Pt2
Alex-ID
agm007307747
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
178.36
ų
Cell a
8.8735
Å
Cell b
8.8735
Å
Cell c
8.8735
Å
α angle
149.71
°
β angle
149.50
°
γ angle
43.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2H5Pt2
Zr
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-0.4231
eV/atom
Corrected total energy
-98.5585
eV
Raw total energy
-98.5585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
5.5710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

Zr4H15 ZrPt3

Computed at

2024-02-09 10:09:08

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: agm007307747).

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 agm007307747
data_agm007307747
_cell_length_a     8.87346
_cell_length_b     8.87346
_cell_length_c     8.87346
_cell_angle_alpha  149.70797
_cell_angle_beta   149.50420
_cell_angle_gamma  43.52016
_cell_volume       178.35720
_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 0.13589 0.62060 0.49616 1.00000
  Zr2 Zr 0.86411 0.36027 0.48470 1.00000
  Zr3 Zr 0.62443 0.12060 0.48470 1.00000
  Zr4 Zr 0.37557 0.86027 0.49616 1.00000
  H1 H 0.70689 0.19737 0.99044 1.00000
  H2 H 0.29311 0.28356 0.49048 1.00000
  H3 H 0.70693 0.69737 0.49048 1.00000
  H4 H 0.29307 0.78356 0.99044 1.00000
  H5 H 0.11369 0.13260 0.96196 1.00000
  H6 H 0.88631 0.84827 0.01891 1.00000
  H7 H 0.67064 0.63260 0.01891 1.00000
  H8 H 0.32936 0.34827 0.96196 1.00000
  H9 H 0.49999 0.99042 0.99041 1.00000
  H10 H 0.50001 0.49042 0.49043 1.00000
  Pt1 Pt 0.00000 0.99048 0.99048 1.00000
  Pt2 Pt 0.50000 0.49048 0.99048 1.00000
  Pt3 Pt 0.19568 0.24043 0.93611 1.00000
  Pt4 Pt 0.80432 0.74043 0.04475 1.00000
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