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PrZn5H11

Alexandria ALEX

Alex-ID: agm006554665 · Space group: C2/m (#12)

Basic Information

Formula
PrZn5H11
Alex-ID
agm006554665
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.50
ų
Cell a
6.6364
Å
Cell b
6.6364
Å
Cell c
4.7926
Å
α angle
73.59
°
β angle
73.59
°
γ angle
112.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZn5H11
Pr
1.00 · 5.9%
Zn
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.2342
eV/atom
Formation energy
0.0535
eV/atom
Corrected total energy
-45.9025
eV
Raw total energy
-45.9025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1925
eV
DOS at Fermi level
1.1677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_86_spg8

Decomposition

PrZn11 ZnH2 PrH3

Computed at

2024-01-27 04:31:55.941440

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: agm006554665).

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 agm006554665
data_agm006554665
_cell_length_a     6.63638
_cell_length_b     6.63638
_cell_length_c     4.79262
_cell_angle_alpha  73.59284
_cell_angle_beta   73.59284
_cell_angle_gamma  112.20619
_cell_volume       168.50067
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.90926 0.49582 0.77740 1.00000
  Zn2 Zn 0.09074 0.50418 0.22260 1.00000
  Zn3 Zn 0.50418 0.09074 0.22260 1.00000
  Zn4 Zn 0.49582 0.90926 0.77740 1.00000
  Zn5 Zn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.36264 0.36264 0.83310 1.00000
  H2 H 0.63736 0.63736 0.16690 1.00000
  H3 H 0.90414 0.28042 0.16036 1.00000
  H4 H 0.09586 0.71958 0.83964 1.00000
  H5 H 0.71958 0.09586 0.83964 1.00000
  H6 H 0.28042 0.90414 0.16036 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.12680 0.41340 0.57944 1.00000
  H9 H 0.87320 0.58660 0.42056 1.00000
  H10 H 0.58660 0.87320 0.42056 1.00000
  H11 H 0.41340 0.12680 0.57944 1.00000
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