Navigation

HEAS Data Platform · Materials Science Database

ZrAl(H4Pt)2

Alexandria ALEX

Alex-ID: agm007448653 · Space group: P-1 (#2)

Basic Information

Formula
ZrAl(H4Pt)2
Alex-ID
agm007448653
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.04
ų
Cell a
4.4620
Å
Cell b
4.2220
Å
Cell c
6.4384
Å
α angle
104.18
°
β angle
86.36
°
γ angle
116.56
°

Composition

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

Energy & Stability

Energy above hull
0.1919
eV/atom
Formation energy
-0.2057
eV/atom
Corrected total energy
-52.8555
eV
Raw total energy
-52.8555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_22_spg2

Decomposition

Zr4H15 ZrPt3 AlPt H2

Computed at

2024-02-08 23:44:30

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: agm007448653).

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 agm007448653
data_agm007448653
_cell_length_a     4.46196
_cell_length_b     4.22204
_cell_length_c     6.43843
_cell_angle_alpha  104.17794
_cell_angle_beta   86.36395
_cell_angle_gamma  116.55732
_cell_volume       105.03993
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.78900 0.39146 0.45951 1.00000
  H2 H 0.16485 0.40132 0.85003 1.00000
  H3 H 0.21100 0.60854 0.54049 1.00000
  H4 H 0.83515 0.59868 0.14997 1.00000
  H5 H 0.73683 0.68543 0.72516 1.00000
  H6 H 0.26317 0.31457 0.27484 1.00000
  H7 H 0.64919 0.18085 0.70714 1.00000
  H8 H 0.35081 0.81915 0.29286 1.00000
  Pt1 Pt 0.41021 0.80103 0.78300 1.00000
  Pt2 Pt 0.58979 0.19897 0.21700 1.00000
Get direct link