Navigation

HEAS Data Platform · Materials Science Database

Er2PuUO8

Alexandria ALEX

Alex-ID: agm004907186 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Er2PuUO8
Alex-ID
agm004907186
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
151.13
ų
Cell a
3.7698
Å
Cell b
5.3220
Å
Cell c
7.5331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PuUO8
Er
2.00 · 16.7%
Pu
1.00 · 8.3%
U
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-3.8386
eV/atom
Corrected total energy
-120.4743
eV
Raw total energy
-114.8560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.8081
Total magnetisation
4.0153
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

Er2UO6 PuO2

Computed at

2023-01-06 08:50:14.425018

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: agm004907186).

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 agm004907186
data_agm004907186
_cell_length_a     3.76977
_cell_length_b     5.32199
_cell_length_c     7.53308
_cell_angle_alpha  90.00068
_cell_angle_beta   90.00000
_cell_angle_gamma  90.04832
_cell_volume       151.13381
_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 0.50000 0.50000 0.74910 1.00000
  Er2 Er 0.50000 0.50000 0.25090 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00039 0.75916 0.23623 1.00000
  O2 O 0.50046 0.76420 0.00000 1.00000
  O3 O 0.99961 0.24083 0.23622 1.00000
  O4 O 0.99961 0.24084 0.76377 1.00000
  O5 O 0.49954 0.23580 1.00000 1.00000
  O6 O 0.00039 0.75917 0.76378 1.00000
  O7 O 0.50038 0.75394 0.50000 1.00000
  O8 O 0.49962 0.24606 0.50000 1.00000
Get direct link