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Pm3Nd2Sm6Pu

Alexandria ALEX

Alex-ID: agm004656972 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Nd2Sm6Pu
Alex-ID
agm004656972
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.37
ų
Cell a
6.2949
Å
Cell b
6.2949
Å
Cell c
11.9833
Å
α angle
95.07
°
β angle
95.07
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2Sm6Pu
Pm
3.00 · 25.0%
Nd
2.00 · 16.7%
Sm
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-65.8194
eV
Raw total energy
-65.8194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
25.5662
Total magnetisation
-6.5950
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PmNd3Sm4 Pm2Nd Pu PmSm2

Computed at

2022-06-28 03:31:56.354888

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: agm004656972).

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 agm004656972
data_agm004656972
_cell_length_a     6.29489
_cell_length_b     6.29489
_cell_length_c     11.98326
_cell_angle_alpha  95.07321
_cell_angle_beta   95.07321
_cell_angle_gamma  120.08709
_cell_volume       404.37163
_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 0.16643 0.83357 0.50000 1.00000
  Pm2 Pm 0.83357 0.16643 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33343 0.66657 0.00000 1.00000
  Nd2 Nd 0.66657 0.33343 0.00000 1.00000
  Sm1 Sm 0.91758 0.58880 0.75219 1.00000
  Sm2 Sm 0.75346 0.75346 0.24780 1.00000
  Sm3 Sm 0.08242 0.41120 0.24781 1.00000
  Sm4 Sm 0.58880 0.91758 0.75219 1.00000
  Sm5 Sm 0.24654 0.24654 0.75220 1.00000
  Sm6 Sm 0.41120 0.08242 0.24781 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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