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Pm3Pu2UP6

Alexandria ALEX

Alex-ID: agm004621291 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Pu2UP6
Alex-ID
agm004621291
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.96
ų
Cell a
4.0406
Å
Cell b
8.1022
Å
Cell c
9.0402
Å
α angle
102.77
°
β angle
102.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pu2UP6
Pm
3.00 · 25.0%
Pu
2.00 · 16.7%
U
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.3156
eV/atom
Corrected total energy
-102.4504
eV
Raw total energy
-102.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.0659
Total magnetisation
8.3299
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pu5UP6 Pm5UP6

Computed at

2022-06-28 19:51:47.487458

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: agm004621291).

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 agm004621291
data_agm004621291
_cell_length_a     4.04060
_cell_length_b     8.10224
_cell_length_c     9.04018
_cell_angle_alpha  102.76908
_cell_angle_beta   102.91351
_cell_angle_gamma  90.00000
_cell_volume       280.95713
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.83268 0.16818 0.66536 1.00000
  Pm3 Pm 0.16732 0.83182 0.33464 1.00000
  Pu1 Pu 0.83289 0.66576 0.66578 1.00000
  Pu2 Pu 0.16711 0.33424 0.33422 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  P1 P 0.33855 0.91231 0.67710 1.00000
  P2 P 0.66978 0.57473 0.33956 1.00000
  P3 P 0.66145 0.08769 0.32290 1.00000
  P4 P 0.00171 0.23826 0.00343 1.00000
  P5 P 0.99829 0.76174 0.99657 1.00000
  P6 P 0.33022 0.42527 0.66044 1.00000
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