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Pm6Sm3Y2Pu

Alexandria ALEX

Alex-ID: agm004633103 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Sm3Y2Pu
Alex-ID
agm004633103
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.51
ų
Cell a
6.2707
Å
Cell b
6.2707
Å
Cell c
11.9219
Å
α angle
95.05
°
β angle
95.05
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Sm3Y2Pu
Pm
6.00 · 50.0%
Sm
3.00 · 25.0%
Y
2.00 · 16.7%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
0.0500
eV/atom
Corrected total energy
-69.3327
eV
Raw total energy
-69.3327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
23.8558
Total magnetisation
6.7279
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pm3SmY4 Pm5Y PmSm2 Pu

Computed at

2022-06-30 16:15:16.473049

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: agm004633103).

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 agm004633103
data_agm004633103
_cell_length_a     6.27071
_cell_length_b     6.27071
_cell_length_c     11.92195
_cell_angle_alpha  95.05211
_cell_angle_beta   95.05211
_cell_angle_gamma  120.03175
_cell_volume       399.50620
_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 0.91791 0.58891 0.75355 1.00000
  Pm2 Pm 0.75315 0.75315 0.24625 1.00000
  Pm3 Pm 0.08209 0.41109 0.24645 1.00000
  Pm4 Pm 0.58891 0.91791 0.75355 1.00000
  Pm5 Pm 0.24685 0.24685 0.75375 1.00000
  Pm6 Pm 0.41109 0.08209 0.24645 1.00000
  Sm1 Sm 0.16653 0.83347 0.50000 1.00000
  Sm2 Sm 0.83347 0.16653 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33348 0.66652 0.00000 1.00000
  Y2 Y 0.66652 0.33348 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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