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Pm3Y6Er2Pu

Alexandria ALEX

Alex-ID: agm004634366 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Y6Er2Pu
Alex-ID
agm004634366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.63
ų
Cell a
6.1812
Å
Cell b
6.1812
Å
Cell c
11.7765
Å
α angle
95.03
°
β angle
95.03
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y6Er2Pu
Pm
3.00 · 25.0%
Y
6.00 · 50.0%
Er
2.00 · 16.7%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
0.0461
eV/atom
Corrected total energy
-75.9352
eV
Raw total energy
-75.9352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
23.6815
Total magnetisation
6.5721
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pm2Er7 PmY2 YEr5 Pu

Computed at

2022-07-01 01:35:38.976469

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: agm004634366).

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 agm004634366
data_agm004634366
_cell_length_a     6.18121
_cell_length_b     6.18121
_cell_length_c     11.77653
_cell_angle_alpha  95.02569
_cell_angle_beta   95.02569
_cell_angle_gamma  120.00380
_cell_volume       383.62534
_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 0.16709 0.83291 0.50000 1.00000
  Pm2 Pm 0.83291 0.16709 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.91812 0.58861 0.75510 1.00000
  Y2 Y 0.75219 0.75219 0.24489 1.00000
  Y3 Y 0.08188 0.41139 0.24490 1.00000
  Y4 Y 0.58861 0.91812 0.75510 1.00000
  Y5 Y 0.24781 0.24781 0.75511 1.00000
  Y6 Y 0.41139 0.08188 0.24490 1.00000
  Er1 Er 0.33340 0.66660 0.00000 1.00000
  Er2 Er 0.66660 0.33340 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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