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PmPuOs

Alexandria ALEX

Alex-ID: agm005689575 · Space group: C2/m (#12)

Basic Information

Formula
PmPuOs
Alex-ID
agm005689575
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.34
ų
Cell a
4.2832
Å
Cell b
6.2474
Å
Cell c
11.8194
Å
α angle
97.35
°
β angle
90.00
°
γ angle
110.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPuOs
Pm
4.00 · 33.3%
Pu
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.0513
eV/atom
Corrected total energy
-121.8649
eV
Raw total energy
-121.8649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
28.2263
Total magnetisation
20.5782
μB

Additional Information

Prototype ID

ABC_7753_spg12

Decomposition

Pm2PuOs2 Pu

Computed at

2023-06-18 08:06:27.746649

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: agm005689575).

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 agm005689575
data_agm005689575
_cell_length_a     4.28319
_cell_length_b     6.24740
_cell_length_c     11.81939
_cell_angle_alpha  97.35034
_cell_angle_beta   90.00000
_cell_angle_gamma  110.04742
_cell_volume       294.34107
_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
  Pm1 Pm 0.91664 0.83328 0.34832 1.00000
  Pm2 Pm 0.58964 0.17929 0.17794 1.00000
  Pm3 Pm 0.41036 0.82071 0.82206 1.00000
  Pm4 Pm 0.08336 0.16672 0.65168 1.00000
  Pu1 Pu 0.78433 0.56866 0.61001 1.00000
  Pu2 Pu 0.14036 0.28073 0.94896 1.00000
  Pu3 Pu 0.21567 0.43134 0.38999 1.00000
  Pu4 Pu 0.85964 0.71927 0.05104 1.00000
  Os1 Os 0.58955 0.17910 0.43822 1.00000
  Os2 Os 0.27400 0.54801 0.16141 1.00000
  Os3 Os 0.41045 0.82090 0.56178 1.00000
  Os4 Os 0.72600 0.45199 0.83859 1.00000
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