Navigation

HEAS Data Platform · Materials Science Database

PaZn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007182965 · Space group: P1 (#1)

Basic Information

Formula
PaZn(H4Pt)2
Alex-ID
agm007182965
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.07
ų
Cell a
4.3262
Å
Cell b
4.4361
Å
Cell c
6.6453
Å
α angle
103.44
°
β angle
111.90
°
γ angle
94.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZn(H4Pt)2
Pa
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.1741
eV/atom
Corrected total energy
-50.9601
eV
Raw total energy
-50.9601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

PaH4 PaPt3 ZnPt H2

Computed at

2024-03-16 07:31:25.731414

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: agm007182965).

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 agm007182965
data_agm007182965
_cell_length_a     4.32621
_cell_length_b     4.43611
_cell_length_c     6.64533
_cell_angle_alpha  103.43539
_cell_angle_beta   111.90389
_cell_angle_gamma  94.67473
_cell_volume       113.07304
_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
  Pa1 Pa 0.95926 0.42892 0.45265 1.00000
  Zn1 Zn 0.96163 0.81232 0.97161 1.00000
  H1 H 0.33402 0.47229 0.18201 1.00000
  H2 H 0.81485 0.88301 0.33903 1.00000
  H3 H 0.80459 0.41502 0.76985 1.00000
  H4 H 0.63978 0.83340 0.66246 1.00000
  H5 H 0.34527 0.18284 0.30951 1.00000
  H6 H 0.19838 0.87753 0.78469 1.00000
  H7 H 0.75346 0.16812 0.06468 1.00000
  H8 H 0.28089 0.44455 0.82578 1.00000
  Pt1 Pt 0.40748 0.82379 0.35128 1.00000
  Pt2 Pt 0.50039 0.15820 0.78647 1.00000
Get direct link