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Pm6Pr2Pu

Alexandria ALEX

Alex-ID: agm005684247 · Space group: Ibam (#72)

Basic Information

Formula
Pm6Pr2Pu
Alex-ID
agm005684247
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
608.17
ų
Cell a
6.6982
Å
Cell b
11.1220
Å
Cell c
11.1220
Å
α angle
51.15
°
β angle
72.45
°
γ angle
72.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Pr2Pu
Pm
12.00 · 66.7%
Pr
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
0.1168
eV/atom
Corrected total energy
-102.7054
eV
Raw total energy
-102.7054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
34.1507
Total magnetisation
12.0255
μB

Additional Information

Prototype ID

AB2C6_2762_spg72

Decomposition

Pm Pm2Pr Pu

Computed at

2023-07-09 08:11:29.129228

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: agm005684247).

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 agm005684247
data_agm005684247
_cell_length_a     6.69819
_cell_length_b     11.12195
_cell_length_c     11.12196
_cell_angle_alpha  51.15188
_cell_angle_beta   72.45211
_cell_angle_gamma  72.45218
_cell_volume       608.17032
_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 0.58774 0.66237 0.66199 1.00000
  Pm2 Pm 0.91226 0.33801 0.33763 1.00000
  Pm3 Pm 0.41226 0.33763 0.33801 1.00000
  Pm4 Pm 0.08773 0.66199 0.66237 1.00000
  Pm5 Pm 0.86250 0.97522 0.29977 1.00000
  Pm6 Pm 0.63750 0.70023 0.02478 1.00000
  Pm7 Pm 0.13750 0.02478 0.70023 1.00000
  Pm8 Pm 0.36250 0.29977 0.97522 1.00000
  Pm9 Pm 0.02571 0.65769 0.29105 1.00000
  Pm10 Pm 0.47429 0.70895 0.34231 1.00000
  Pm11 Pm 0.97429 0.34231 0.70895 1.00000
  Pm12 Pm 0.52571 0.29105 0.65769 1.00000
  Pr1 Pr 0.19682 0.62598 0.98125 1.00000
  Pr2 Pr 0.30319 0.01875 0.37402 1.00000
  Pr3 Pr 0.80318 0.37402 0.01875 1.00000
  Pr4 Pr 0.69681 0.98125 0.62598 1.00000
  Pu1 Pu 0.25000 0.00002 0.99998 1.00000
  Pu2 Pu 0.75000 0.99998 0.00002 1.00000
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