Navigation

HEAS Data Platform · Materials Science Database

PrZnH5

Alexandria ALEX

Alex-ID: agm007354625 · Space group: P-1 (#2)

Basic Information

Formula
PrZnH5
Alex-ID
agm007354625
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
139.50
ų
Cell a
4.7278
Å
Cell b
5.1852
Å
Cell c
6.0660
Å
α angle
91.28
°
β angle
105.19
°
γ angle
102.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZnH5
Pr
2.00 · 14.3%
Zn
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.3027
eV/atom
Corrected total energy
-48.7601
eV
Raw total energy
-48.7601
eV

Electronic Structure

Indirect band gap
1.8227
eV
Direct band gap
1.8510
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_31_spg15

Decomposition

ZnH2 PrH3

Computed at

2024-02-08 22:20:39

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: agm007354625).

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 agm007354625
data_agm007354625
_cell_length_a     4.72776
_cell_length_b     5.18517
_cell_length_c     6.06601
_cell_angle_alpha  91.28356
_cell_angle_beta   105.18722
_cell_angle_gamma  102.68500
_cell_volume       139.50192
_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
  Pr1 Pr 0.56655 0.77112 0.28854 1.00000
  Pr2 Pr 0.43345 0.22888 0.71146 1.00000
  Zn1 Zn 0.85890 0.79820 0.81742 1.00000
  Zn2 Zn 0.14110 0.20180 0.18258 1.00000
  H1 H 0.75280 0.57963 0.00358 1.00000
  H2 H 0.81056 0.56048 0.60232 1.00000
  H3 H 0.54944 0.20363 0.34875 1.00000
  H4 H 0.89772 0.07918 0.64719 1.00000
  H5 H 0.76008 0.06933 0.03030 1.00000
  H6 H 0.23992 0.93067 0.96970 1.00000
  H7 H 0.10228 0.92082 0.35281 1.00000
  H8 H 0.45056 0.79637 0.65125 1.00000
  H9 H 0.18944 0.43952 0.39768 1.00000
  H10 H 0.24720 0.42037 0.99642 1.00000
Get direct link