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Sr2Pu(H4Rh)3

Alexandria ALEX

Alex-ID: agm004501255 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Pu(H4Rh)3
Alex-ID
agm004501255
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.67
ų
Cell a
6.2219
Å
Cell b
6.2219
Å
Cell c
6.2219
Å
α angle
65.78
°
β angle
65.78
°
γ angle
65.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pu(H4Rh)3
Sr
2.00 · 11.1%
Pu
1.00 · 5.6%
H
12.00 · 66.7%
Rh
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.4335
eV/atom
Corrected total energy
-86.4457
eV
Raw total energy
-86.4457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9680
Total magnetisation
5.4650
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

PuHRh3 Pu(H2Rh)3 PuH4Rh Sr3(H6Rh)2

Computed at

2022-06-20 03:11:18.221468

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: agm004501255).

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 agm004501255
data_agm004501255
_cell_length_a     6.22194
_cell_length_b     6.22194
_cell_length_c     6.22194
_cell_angle_alpha  65.78094
_cell_angle_beta   65.78094
_cell_angle_gamma  65.78094
_cell_volume       191.66969
_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
  Sr1 Sr 0.61649 0.61649 0.61649 1.00000
  Sr2 Sr 0.38351 0.38351 0.38351 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.28091 0.28091 0.89372 1.00000
  H2 H 0.86916 0.86916 0.41535 1.00000
  H3 H 0.41535 0.86916 0.86916 1.00000
  H4 H 0.89372 0.28091 0.28091 1.00000
  H5 H 0.86916 0.41535 0.86916 1.00000
  H6 H 0.28091 0.89372 0.28091 1.00000
  H7 H 0.71909 0.71909 0.10628 1.00000
  H8 H 0.13084 0.13084 0.58465 1.00000
  H9 H 0.58465 0.13084 0.13084 1.00000
  H10 H 0.10628 0.71909 0.71909 1.00000
  H11 H 0.13084 0.58465 0.13084 1.00000
  H12 H 0.71909 0.10628 0.71909 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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