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ErPuO3

Alexandria ALEX

Alex-ID: agm002302777 · Space group: Imma (#74)

Basic Information

Formula
ErPuO3
Alex-ID
agm002302777
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
154.76
ų
Cell a
6.1470
Å
Cell b
6.1473
Å
Cell c
6.1473
Å
α angle
84.22
°
β angle
124.96
°
γ angle
121.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPuO3
Er
2.00 · 20.0%
O
6.00 · 60.0%
Pu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
-3.4936
eV/atom
Corrected total energy
-102.4746
eV
Raw total energy
-98.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.8302
Total magnetisation
9.9767
μB

Additional Information

Prototype ID

ABC3_58_spg167

Decomposition

Pu2O3 Er2O3

Computed at

2019-01-09 08:48:27

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: agm002302777).

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 agm002302777
data_agm002302777
_cell_length_a     6.14702
_cell_length_b     6.14733
_cell_length_c     6.14733
_cell_angle_alpha  84.21588
_cell_angle_beta   124.95652
_cell_angle_gamma  121.86242
_cell_volume       154.76268
_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 0.44766 0.25002 0.69764 1.00000
  Er2 Er 0.55234 0.74998 0.30236 1.00000
  O1 O 1.00000 0.14685 0.64685 1.00000
  O2 O 0.50000 0.35316 0.35316 1.00000
  O3 O 0.00000 0.85315 0.35315 1.00000
  O4 O 0.50000 0.64684 0.64684 1.00000
  O5 O 0.82749 0.25002 0.07747 1.00000
  O6 O 0.17251 0.74998 0.92253 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
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