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PrZnH6

Alexandria ALEX

Alex-ID: agm079932809 · Space group: P1 (#1)

Basic Information

Formula
PrZnH6
Alex-ID
agm079932809
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.96
ų
Cell a
3.9339
Å
Cell b
4.9542
Å
Cell c
5.2323
Å
α angle
57.54
°
β angle
87.62
°
γ angle
87.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZnH6
Pr
1.00 · 12.5%
Zn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-0.1857
eV/atom
Corrected total energy
-26.9861
eV
Raw total energy
-26.9861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_322_spg2

Decomposition

ZnH2 PrH3 H2

Computed at

2025-06-27 11:42:01

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: agm079932809).

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 agm079932809
data_agm079932809
_cell_length_a     3.93393
_cell_length_b     4.95423
_cell_length_c     5.23232
_cell_angle_alpha  57.54244
_cell_angle_beta   87.62146
_cell_angle_gamma  87.82817
_cell_volume       85.95727
_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 0.23483 0.22372 0.07318 1.00000
  Zn1 Zn 0.84963 0.91561 0.70559 1.00000
  H1 H 0.72162 0.53929 0.93064 1.00000
  H2 H 0.25075 0.63890 0.30650 1.00000
  H3 H 0.26060 0.70607 0.12529 1.00000
  H4 H 0.76045 0.06895 0.92694 1.00000
  H5 H 0.20184 0.76004 0.57646 1.00000
  H6 H 0.72027 0.14742 0.35541 1.00000
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