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PrPuOs

Alexandria ALEX

Alex-ID: agm005652299 · Space group: C2/m (#12)

Basic Information

Formula
PrPuOs
Alex-ID
agm005652299
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.97
ų
Cell a
4.3086
Å
Cell b
6.3097
Å
Cell c
11.9610
Å
α angle
98.34
°
β angle
90.00
°
γ angle
109.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPuOs
Pr
4.00 · 33.3%
Pu
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.0054
eV/atom
Corrected total energy
-121.4473
eV
Raw total energy
-121.4473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
29.1936
Total magnetisation
-0.8974
μB

Additional Information

Prototype ID

ABC_7753_spg12

Decomposition

Pr2PuOs2 Pu

Computed at

2023-06-18 11:15:08.853122

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: agm005652299).

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 agm005652299
data_agm005652299
_cell_length_a     4.30862
_cell_length_b     6.30971
_cell_length_c     11.96102
_cell_angle_alpha  98.33975
_cell_angle_beta   90.00004
_cell_angle_gamma  109.96386
_cell_volume       301.97226
_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 0.91377 0.82754 0.34861 1.00000
  Pr2 Pr 0.58772 0.17544 0.17704 1.00000
  Pr3 Pr 0.41228 0.82456 0.82296 1.00000
  Pr4 Pr 0.08623 0.17246 0.65139 1.00000
  Pu1 Pu 0.78818 0.57635 0.60896 1.00000
  Pu2 Pu 0.14280 0.28560 0.94763 1.00000
  Pu3 Pu 0.21182 0.42365 0.39104 1.00000
  Pu4 Pu 0.85720 0.71440 0.05237 1.00000
  Os1 Os 0.59187 0.18374 0.44311 1.00000
  Os2 Os 0.27236 0.54471 0.15830 1.00000
  Os3 Os 0.40813 0.81626 0.55689 1.00000
  Os4 Os 0.72764 0.45529 0.84170 1.00000
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