Navigation

HEAS Data Platform · Materials Science Database

Pm6Pr3Pu

Alexandria ALEX

Alex-ID: agm006013181 · Space group: R32 (#155)

Basic Information

Formula
Pm6Pr3Pu
Alex-ID
agm006013181
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
346.14
ų
Cell a
10.0120
Å
Cell b
10.0120
Å
Cell c
7.0223
Å
α angle
44.53
°
β angle
44.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Pr3Pu
Pm
6.00 · 60.0%
Pr
3.00 · 30.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2428
eV/atom
Formation energy
0.2400
eV/atom
Corrected total energy
-54.7870
eV
Raw total energy
-54.7870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3194
Total magnetisation
6.7292
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

Pm2Pr Pu

Computed at

2023-09-20 09:38:44

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: agm006013181).

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 agm006013181
data_agm006013181
_cell_length_a     10.01195
_cell_length_b     10.01195
_cell_length_c     7.02225
_cell_angle_alpha  44.53083
_cell_angle_beta   44.53083
_cell_angle_gamma  60.00000
_cell_volume       346.14078
_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 0.89945 0.58448 0.30133 1.00000
  Pm2 Pm 0.21474 0.89945 0.30133 1.00000
  Pm3 Pm 0.58448 0.21474 0.30133 1.00000
  Pm4 Pm 0.07113 0.39893 0.80227 1.00000
  Pm5 Pm 0.72767 0.07113 0.80227 1.00000
  Pm6 Pm 0.39893 0.72767 0.80227 1.00000
  Pr1 Pr 0.40079 0.40079 0.79762 1.00000
  Pr2 Pr 0.66014 0.66014 0.01959 1.00000
  Pr3 Pr 0.14176 0.14176 0.57471 1.00000
  Pu1 Pu 0.90091 0.90091 0.29727 1.00000
Get direct link