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Zr(H3Pt)2

Alexandria ALEX

Alex-ID: agm007019084 · Space group: Imma (#74)

Basic Information

Formula
Zr(H3Pt)2
Alex-ID
agm007019084
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
183.98
ų
Cell a
6.8567
Å
Cell b
6.8567
Å
Cell c
6.8567
Å
α angle
131.61
°
β angle
128.57
°
γ angle
73.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(H3Pt)2
Zr
2.00 · 11.1%
H
12.00 · 66.7%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3257
eV/atom
Formation energy
-0.0489
eV/atom
Corrected total energy
-81.2053
eV
Raw total energy
-81.2053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
5.3854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1476_spg227

Decomposition

Zr4H15 ZrPt3 H2

Computed at

2024-08-14 05:55:23.438815

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: agm007019084).

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 agm007019084
data_agm007019084
_cell_length_a     6.85675
_cell_length_b     6.85675
_cell_length_c     6.85675
_cell_angle_alpha  131.60917
_cell_angle_beta   128.57102
_cell_angle_gamma  73.28985
_cell_volume       183.98374
_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 0.25463 0.50463 0.75000 1.00000
  Zr2 Zr 0.74537 0.49537 0.25000 1.00000
  H1 H 0.33162 0.08162 0.25000 1.00000
  H2 H 0.91987 0.66987 0.25000 1.00000
  H3 H 0.34250 0.64921 0.21061 1.00000
  H4 H 0.93860 0.13189 0.28939 1.00000
  H5 H 0.34250 0.13189 0.69329 1.00000
  H6 H 0.93860 0.64921 0.80671 1.00000
  H7 H 0.66838 0.91838 0.75000 1.00000
  H8 H 0.08013 0.33013 0.75000 1.00000
  H9 H 0.65750 0.35079 0.78939 1.00000
  H10 H 0.06140 0.86811 0.71061 1.00000
  H11 H 0.65750 0.86811 0.30671 1.00000
  H12 H 0.06140 0.35079 0.19329 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
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