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ZrH12Pt5

Alexandria ALEX

Alex-ID: agm006558286 · Space group: P-1 (#2)

Basic Information

Formula
ZrH12Pt5
Alex-ID
agm006558286
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.05
ų
Cell a
4.9550
Å
Cell b
5.1664
Å
Cell c
7.4656
Å
α angle
80.34
°
β angle
84.41
°
γ angle
67.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrH12Pt5
Zr
1.00 · 5.6%
H
12.00 · 66.7%
Pt
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-79.1872
eV
Raw total energy
-79.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1208
eV
DOS at Fermi level
3.2721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_247_spg2

Decomposition

H10Pt H3Pt ZrPt3

Computed at

2024-02-26 10:36:56

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: agm006558286).

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 agm006558286
data_agm006558286
_cell_length_a     4.95500
_cell_length_b     5.16643
_cell_length_c     7.46562
_cell_angle_alpha  80.34004
_cell_angle_beta   84.41014
_cell_angle_gamma  67.58454
_cell_volume       174.05491
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.37183 0.31662 0.75082 1.00000
  H2 H 0.62817 0.68338 0.24918 1.00000
  H3 H 0.26095 0.03542 0.12797 1.00000
  H4 H 0.73905 0.96458 0.87203 1.00000
  H5 H 0.61776 0.57785 0.75031 1.00000
  H6 H 0.38224 0.42215 0.24969 1.00000
  H7 H 0.88453 0.80350 0.61354 1.00000
  H8 H 0.11547 0.19650 0.38646 1.00000
  H9 H 0.30781 0.82859 0.87478 1.00000
  H10 H 0.69219 0.17141 0.12522 1.00000
  H11 H 0.05347 0.64743 0.06882 1.00000
  H12 H 0.94653 0.35257 0.93118 1.00000
  Pt1 Pt 0.99412 0.42460 0.69391 1.00000
  Pt2 Pt 0.00588 0.57540 0.30609 1.00000
  Pt3 Pt 0.47563 0.04224 0.30336 1.00000
  Pt4 Pt 0.52437 0.95776 0.69664 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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