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Er2PuO6

Alexandria ALEX

Alex-ID: agm003503550 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Er2PuO6
Alex-ID
agm003503550
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
262.90
ų
Cell a
5.0571
Å
Cell b
5.0571
Å
Cell c
10.2801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PuO6
Er
4.00 · 22.2%
Pu
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-3.6138
eV/atom
Corrected total energy
-171.4622
eV
Raw total energy
-163.0347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
14.6386
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

Er6PuO12 ErPuO5 ErPuO4

Computed at

2022-03-10 09:54:28.085680

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: agm003503550).

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 agm003503550
data_agm003503550
_cell_length_a     5.05708
_cell_length_b     5.05708
_cell_length_c     10.28011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.90388
_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 0.00000 0.00000 0.33468 1.00000
  Er2 Er 0.50000 0.50000 0.83468 1.00000
  Er3 Er 0.50000 0.50000 0.16532 1.00000
  Er4 Er 0.00000 0.00000 0.66532 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.31423 0.31423 0.34440 1.00000
  O2 O 0.68577 0.68577 0.34440 1.00000
  O3 O 0.18577 0.81423 0.84440 1.00000
  O4 O 0.81423 0.18577 0.84440 1.00000
  O5 O 0.18577 0.81423 0.15560 1.00000
  O6 O 0.81423 0.18577 0.15560 1.00000
  O7 O 0.31423 0.31423 0.65560 1.00000
  O8 O 0.68577 0.68577 0.65560 1.00000
  O9 O 0.29353 0.29353 0.00000 1.00000
  O10 O 0.70647 0.70647 0.00000 1.00000
  O11 O 0.20647 0.79353 0.50000 1.00000
  O12 O 0.79353 0.20647 0.50000 1.00000
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