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Pu2RhSe

Alexandria ALEX

Alex-ID: agm005756155 · Space group: Cmcm (#63)

Basic Information

Formula
Pu2RhSe
Alex-ID
agm005756155
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
176.15
ų
Cell a
3.9071
Å
Cell b
4.1774
Å
Cell c
10.9929
Å
α angle
100.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2RhSe
Pu
4.00 · 50.0%
Rh
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.8353
eV/atom
Corrected total energy
-85.6945
eV
Raw total energy
-85.6945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
28.3596
Total magnetisation
21.5996
μB

Additional Information

Prototype ID

ABC2_8013_spg11

Decomposition

PuRh PuSe

Computed at

2023-07-13 14:40:40.142352

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: agm005756155).

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 agm005756155
data_agm005756155
_cell_length_a     3.90706
_cell_length_b     4.17740
_cell_length_c     10.99289
_cell_angle_alpha  100.95308
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.15046
_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 0.68007 0.36015 1.00000
  Pu2 Pu 0.25000 0.31993 0.63985 1.00000
  Pu3 Pu 0.75000 0.06344 0.12687 1.00000
  Pu4 Pu 0.25000 0.93656 0.87313 1.00000
  Rh1 Rh 0.25000 0.54873 0.09747 1.00000
  Rh2 Rh 0.75000 0.45127 0.90253 1.00000
  Se1 Se 0.25000 0.18401 0.36803 1.00000
  Se2 Se 0.75000 0.81599 0.63197 1.00000
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