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PrH12Ru5

Alexandria ALEX

Alex-ID: agm006531345 · Space group: P-1 (#2)

Basic Information

Formula
PrH12Ru5
Alex-ID
agm006531345
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.60
ų
Cell a
4.0367
Å
Cell b
5.6331
Å
Cell c
6.7577
Å
α angle
102.95
°
β angle
106.12
°
γ angle
89.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH12Ru5
Pr
1.00 · 5.6%
H
12.00 · 66.7%
Ru
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
-0.0685
eV/atom
Corrected total energy
-91.2726
eV
Raw total energy
-91.2726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_22_spg2

Decomposition

H8Ru3 PrH5Ru Ru

Computed at

2024-02-26 10:36:05

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: agm006531345).

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 agm006531345
data_agm006531345
_cell_length_a     4.03668
_cell_length_b     5.63307
_cell_length_c     6.75769
_cell_angle_alpha  102.94862
_cell_angle_beta   106.12265
_cell_angle_gamma  89.65902
_cell_volume       143.60485
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.67678 0.84249 0.40399 1.00000
  H2 H 0.32322 0.15751 0.59601 1.00000
  H3 H 0.15966 0.13328 0.83106 1.00000
  H4 H 0.84034 0.86672 0.16894 1.00000
  H5 H 0.32088 0.64103 0.58770 1.00000
  H6 H 0.67912 0.35897 0.41230 1.00000
  H7 H 0.11817 0.55054 0.22424 1.00000
  H8 H 0.88183 0.44946 0.77576 1.00000
  H9 H 0.16123 0.78247 0.82537 1.00000
  H10 H 0.83877 0.21753 0.17463 1.00000
  H11 H 0.35577 0.05001 0.22986 1.00000
  H12 H 0.64423 0.94999 0.77014 1.00000
  Ru1 Ru 0.79546 0.65838 0.60873 1.00000
  Ru2 Ru 0.20454 0.34162 0.39127 1.00000
  Ru3 Ru 0.79736 0.15103 0.61861 1.00000
  Ru4 Ru 0.20264 0.84897 0.38139 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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