Navigation

HEAS Data Platform · Materials Science Database

BaPu(CuO4)2

Alexandria ALEX

Alex-ID: agm004887600 · Space group: I-4m2 (#119)

Basic Information

Formula
BaPu(CuO4)2
Alex-ID
agm004887600
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
176.25
ų
Cell a
6.1186
Å
Cell b
6.1186
Å
Cell c
6.1186
Å
α angle
108.77
°
β angle
108.77
°
γ angle
110.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu(CuO4)2
Ba
1.00 · 8.3%
Pu
1.00 · 8.3%
Cu
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3790
eV/atom
Formation energy
-1.6576
eV/atom
Corrected total energy
-84.1311
eV
Raw total energy
-78.5128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
7.7116
Total magnetisation
0.0105
μB

Additional Information

Prototype ID

ABC2D8_243_spg82

Decomposition

Cu5O6 CuO5 BaPuO4

Computed at

2023-01-06 06:47:37.613022

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: agm004887600).

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 agm004887600
data_agm004887600
_cell_length_a     6.11860
_cell_length_b     6.11860
_cell_length_c     6.11860
_cell_angle_alpha  108.76802
_cell_angle_beta   108.76802
_cell_angle_gamma  110.88697
_cell_volume       176.25211
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.39254 0.04558 0.34696 1.00000
  O2 O 0.32023 0.54522 0.22499 1.00000
  O3 O 0.32023 0.09525 0.77501 1.00000
  O4 O 0.69862 0.04558 0.65304 1.00000
  O5 O 0.90475 0.67977 0.22499 1.00000
  O6 O 0.95442 0.30138 0.34696 1.00000
  O7 O 0.95442 0.60746 0.65304 1.00000
  O8 O 0.45478 0.67977 0.77501 1.00000
Get direct link