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Pu2NiHRh

Alexandria ALEX

Alex-ID: agm007196544 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu2NiHRh
Alex-ID
agm007196544
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
165.73
ų
Cell a
4.2741
Å
Cell b
5.7521
Å
Cell c
7.2340
Å
α angle
68.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2NiHRh
Pu
4.00 · 40.0%
Ni
2.00 · 20.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.3176
eV/atom
Corrected total energy
-93.2534
eV
Raw total energy
-93.2534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
30.6621
Total magnetisation
20.8465
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Pu2H5 PuNi2 Pu PuRh

Computed at

2024-07-10 00:46:50.319577

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: agm007196544).

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 agm007196544
data_agm007196544
_cell_length_a     4.27408
_cell_length_b     5.75213
_cell_length_c     7.23405
_cell_angle_alpha  68.72364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.72768
_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
  Pu1 Pu 0.75000 0.28785 0.90731 1.00000
  Pu2 Pu 0.75000 0.80303 0.42179 1.00000
  Pu3 Pu 0.25000 0.71215 0.09269 1.00000
  Pu4 Pu 0.25000 0.19697 0.57821 1.00000
  Ni1 Ni 0.25000 0.62970 0.71468 1.00000
  Ni2 Ni 0.75000 0.37030 0.28532 1.00000
  H1 H 0.25000 0.62670 0.48423 1.00000
  H2 H 0.75000 0.37330 0.51577 1.00000
  Rh1 Rh 0.25000 0.17623 0.18068 1.00000
  Rh2 Rh 0.75000 0.82377 0.81932 1.00000
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