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PaZn(H4Ru)2

Alexandria ALEX

Alex-ID: agm004875582 · Space group: C2/m (#12)

Basic Information

Formula
PaZn(H4Ru)2
Alex-ID
agm004875582
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.59
ų
Cell a
4.3093
Å
Cell b
4.5068
Å
Cell c
6.2228
Å
α angle
68.53
°
β angle
69.74
°
γ angle
61.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZn(H4Ru)2
Pa
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.1942
eV/atom
Corrected total energy
-57.5775
eV
Raw total energy
-57.5775
eV

Electronic Structure

Indirect band gap
0.0161
eV
Direct band gap
0.0551
eV
DOS at Fermi level
3.6289
Total magnetisation
0.9796
μB

Additional Information

Prototype ID

ABC2D8_697_spg12

Decomposition

Zn2H4Ru PaH6Ru Ru

Computed at

2023-01-01 22:27:23.127011

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: agm004875582).

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 agm004875582
data_agm004875582
_cell_length_a     4.30930
_cell_length_b     4.50680
_cell_length_c     6.22279
_cell_angle_alpha  68.53206
_cell_angle_beta   69.74177
_cell_angle_gamma  61.43932
_cell_volume       96.58971
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94725 0.43749 0.66802 1.00000
  H2 H 0.72073 0.44035 0.11820 1.00000
  H3 H 0.05275 0.56251 0.33198 1.00000
  H4 H 0.27927 0.55965 0.88180 1.00000
  H5 H 0.57305 0.03572 0.33285 1.00000
  H6 H 0.42695 0.96428 0.66715 1.00000
  H7 H 0.05838 0.03572 0.33285 1.00000
  H8 H 0.94162 0.96428 0.66715 1.00000
  Ru1 Ru 0.28197 0.28453 0.15152 1.00000
  Ru2 Ru 0.71803 0.71547 0.84848 1.00000
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