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Pm2Pu3Sc2

Alexandria ALEX

Alex-ID: agm009022596 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pu3Sc2
Alex-ID
agm009022596
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.76
ų
Cell a
6.2905
Å
Cell b
6.2905
Å
Cell c
9.0336
Å
α angle
64.14
°
β angle
64.14
°
γ angle
34.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pu3Sc2
Pm
2.00 · 28.6%
Pu
3.00 · 42.9%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
0.1531
eV/atom
Corrected total energy
-64.0885
eV
Raw total energy
-64.0885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.5457
Total magnetisation
5.1736
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Pm Pu Sc

Computed at

2024-03-07 18:45:40.835595

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: agm009022596).

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 agm009022596
data_agm009022596
_cell_length_a     6.29051
_cell_length_b     6.29051
_cell_length_c     9.03356
_cell_angle_alpha  64.13633
_cell_angle_beta   64.13633
_cell_angle_gamma  34.42056
_cell_volume       179.75908
_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 0.11815 0.11815 0.53685 1.00000
  Pm2 Pm 0.88185 0.88185 0.46315 1.00000
  Pu1 Pu 0.37119 0.37119 0.16703 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.62881 0.62881 0.83297 1.00000
  Sc1 Sc 0.35285 0.35285 0.83425 1.00000
  Sc2 Sc 0.64715 0.64715 0.16575 1.00000
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