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Er2Pu5Np2

Alexandria ALEX

Alex-ID: agm009851446 · Space group: P-1 (#2)

Basic Information

Formula
Er2Pu5Np2
Alex-ID
agm009851446
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.85
ų
Cell a
4.5835
Å
Cell b
5.6140
Å
Cell c
8.0843
Å
α angle
79.76
°
β angle
91.43
°
γ angle
65.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Pu5Np2
Er
2.00 · 22.2%
Pu
5.00 · 55.6%
Np
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
0.0507
eV/atom
Corrected total energy
-106.2106
eV
Raw total energy
-106.2106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
17.7994
Total magnetisation
1.7292
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Er Pu Np

Computed at

2024-04-17 16:15:33.512513

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: agm009851446).

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 agm009851446
data_agm009851446
_cell_length_a     4.58347
_cell_length_b     5.61397
_cell_length_c     8.08429
_cell_angle_alpha  79.75681
_cell_angle_beta   91.43364
_cell_angle_gamma  65.31483
_cell_volume       184.84810
_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
  Er1 Er 0.68956 0.63776 0.10425 1.00000
  Er2 Er 0.31044 0.36224 0.89575 1.00000
  Pu1 Pu 0.51855 0.89040 0.64420 1.00000
  Pu2 Pu 0.48145 0.10960 0.35580 1.00000
  Pu3 Pu 0.99123 0.95501 0.72003 1.00000
  Pu4 Pu 0.00877 0.04499 0.27997 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.74936 0.42754 0.59570 1.00000
  Np2 Np 0.25064 0.57246 0.40430 1.00000
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