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Pr8ZnH4

Alexandria ALEX

Alex-ID: agm097475879 · Space group: Pm (#6)

Basic Information

Formula
Pr8ZnH4
Alex-ID
agm097475879
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
314.44
ų
Cell a
3.7192
Å
Cell b
9.9499
Å
Cell c
9.7443
Å
α angle
60.69
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8ZnH4
Pr
8.00 · 61.5%
Zn
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.2412
eV/atom
Corrected total energy
-55.6442
eV
Raw total energy
-55.6442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0886
eV
DOS at Fermi level
10.7280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_807_spg44

Decomposition

Pr2Zn Pr PrH2

Computed at

2025-06-16 00:49:03

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: agm097475879).

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 agm097475879
data_agm097475879
_cell_length_a     3.71922
_cell_length_b     9.94986
_cell_length_c     9.74427
_cell_angle_alpha  60.69328
_cell_angle_beta   89.99930
_cell_angle_gamma  90.01275
_cell_volume       314.44224
_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 0.80762 0.24571 0.03168 1.00000
  Pr2 Pr 0.80748 0.69404 0.30024 1.00000
  Pr3 Pr 0.80797 0.63713 0.69991 1.00000
  Pr4 Pr 0.80754 0.99682 0.74854 1.00000
  Pr5 Pr 0.30814 0.95635 0.40209 1.00000
  Pr6 Pr 0.30821 0.29043 0.37010 1.00000
  Pr7 Pr 0.30746 0.34942 0.66933 1.00000
  Pr8 Pr 0.30780 0.60603 0.02724 1.00000
  Zn1 Zn 0.30668 0.96786 0.04751 1.00000
  H1 H 0.80742 0.20388 0.80888 1.00000
  H2 H 0.30790 0.45182 0.87161 1.00000
  H3 H 0.80754 0.50521 0.55991 1.00000
  H4 H 0.80824 0.09530 0.46296 1.00000
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