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Pm2Er6Pu

Alexandria ALEX

Alex-ID: agm005684566 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Er6Pu
Alex-ID
agm005684566
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
554.09
ų
Cell a
6.5252
Å
Cell b
10.3165
Å
Cell c
8.8401
Å
α angle
105.08
°
β angle
97.66
°
γ angle
100.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er6Pu
Pm
4.00 · 22.2%
Er
12.00 · 66.7%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
0.0850
eV/atom
Corrected total energy
-100.8897
eV
Raw total energy
-100.8897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
32.4106
Total magnetisation
-12.1106
μB

Additional Information

Prototype ID

AB2C6_2014_spg15

Decomposition

Pm2Er7 PmEr2 Pu

Computed at

2023-07-09 16:31:39.254705

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: agm005684566).

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 agm005684566
data_agm005684566
_cell_length_a     6.52522
_cell_length_b     10.31651
_cell_length_c     8.84010
_cell_angle_alpha  105.08346
_cell_angle_beta   97.66036
_cell_angle_gamma  100.72860
_cell_volume       554.09008
_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 0.41613 0.57762 0.67066 1.00000
  Pm2 Pm 0.05850 0.25745 0.37255 1.00000
  Pm3 Pm 0.58387 0.42238 0.32934 1.00000
  Pm4 Pm 0.94150 0.74255 0.62745 1.00000
  Er1 Er 0.55612 0.79342 0.39124 1.00000
  Er2 Er 0.10775 0.55664 0.28452 1.00000
  Er3 Er 0.44388 0.20658 0.60876 1.00000
  Er4 Er 0.89225 0.44336 0.71548 1.00000
  Er5 Er 0.08889 0.90913 0.34097 1.00000
  Er6 Er 0.72404 0.61723 0.05535 1.00000
  Er7 Er 0.91111 0.09087 0.65903 1.00000
  Er8 Er 0.27596 0.38277 0.94465 1.00000
  Er9 Er 0.25255 0.73655 0.00665 1.00000
  Er10 Er 0.56929 0.05435 0.23750 1.00000
  Er11 Er 0.74745 0.26345 0.99335 1.00000
  Er12 Er 0.43071 0.94565 0.76250 1.00000
  Pu1 Pu 0.17352 0.10667 0.02769 1.00000
  Pu2 Pu 0.82648 0.89333 0.97231 1.00000
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