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Pr2GaH6Ru

Alexandria ALEX

Alex-ID: agm004966176 · Space group: R-3m (#166)

Basic Information

Formula
Pr2GaH6Ru
Alex-ID
agm004966176
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
234.58
ų
Cell a
5.4869
Å
Cell b
5.4869
Å
Cell c
9.5386
Å
α angle
73.28
°
β angle
73.28
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2GaH6Ru
Pr
4.00 · 20.0%
Ga
2.00 · 10.0%
H
12.00 · 60.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2831
eV/atom
Formation energy
-0.3074
eV/atom
Corrected total energy
-88.7705
eV
Raw total energy
-88.7705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.3808
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Pr4H9 PrH3 PrH5Ru Ga2Ru

Computed at

2022-07-23 12:26:58.908159

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: agm004966176).

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 agm004966176
data_agm004966176
_cell_length_a     5.48693
_cell_length_b     5.48693
_cell_length_c     9.53857
_cell_angle_alpha  73.28460
_cell_angle_beta   73.28460
_cell_angle_gamma  60.00000
_cell_volume       234.58166
_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 0.87529 0.87529 0.37413 1.00000
  Pr2 Pr 0.12471 0.12471 0.62587 1.00000
  Pr3 Pr 0.70516 0.70516 0.88452 1.00000
  Pr4 Pr 0.29484 0.29484 0.11548 1.00000
  Ga1 Ga 0.59350 0.59350 0.21951 1.00000
  Ga2 Ga 0.40650 0.40650 0.78049 1.00000
  H1 H 0.86037 0.36956 0.40052 1.00000
  H2 H 0.36956 0.86037 0.40052 1.00000
  H3 H 0.36956 0.36956 0.40052 1.00000
  H4 H 0.13963 0.63044 0.59948 1.00000
  H5 H 0.63044 0.13963 0.59948 1.00000
  H6 H 0.63044 0.63044 0.59948 1.00000
  H7 H 0.77209 0.17789 0.87214 1.00000
  H8 H 0.17789 0.77209 0.87214 1.00000
  H9 H 0.17789 0.17789 0.87214 1.00000
  H10 H 0.22791 0.82211 0.12786 1.00000
  H11 H 0.82211 0.22791 0.12786 1.00000
  H12 H 0.82211 0.82211 0.12786 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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