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BaErPu2O8

Alexandria ALEX

Alex-ID: agm004897600 · Space group: I-4m2 (#119)

Basic Information

Formula
BaErPu2O8
Alex-ID
agm004897600
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
164.05
ų
Cell a
5.5407
Å
Cell b
5.5407
Å
Cell c
6.6262
Å
α angle
114.71
°
β angle
114.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaErPu2O8
Ba
1.00 · 8.3%
Er
1.00 · 8.3%
Pu
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2607
eV/atom
Formation energy
-3.2124
eV/atom
Corrected total energy
-113.3640
eV
Raw total energy
-107.7457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
11.1105
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

ErPuO4 BaPuO4

Computed at

2023-01-01 22:25:17.494610

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: agm004897600).

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 agm004897600
data_agm004897600
_cell_length_a     5.54074
_cell_length_b     5.54074
_cell_length_c     6.62616
_cell_angle_alpha  114.71444
_cell_angle_beta   114.71444
_cell_angle_gamma  90.00000
_cell_volume       164.05362
_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
  Ba1 Ba 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.25000 0.75000 0.50000 1.00000
  O1 O 0.88588 0.83842 0.23774 1.00000
  O2 O 0.35186 0.39932 0.23774 1.00000
  O3 O 0.60101 0.64830 0.76247 1.00000
  O4 O 0.16146 0.11417 0.76247 1.00000
  O5 O 0.88583 0.39899 0.23753 1.00000
  O6 O 0.35170 0.83854 0.23753 1.00000
  O7 O 0.16158 0.64814 0.76226 1.00000
  O8 O 0.60068 0.11412 0.76226 1.00000
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