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BaPuHf2O8

Alexandria ALEX

Alex-ID: agm004906540 · Space group: Cmmm (#65)

Basic Information

Formula
BaPuHf2O8
Alex-ID
agm004906540
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.82
ų
Cell a
5.1570
Å
Cell b
5.1511
Å
Cell c
6.8506
Å
α angle
89.69
°
β angle
89.69
°
γ angle
87.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPuHf2O8
Ba
1.00 · 8.3%
Pu
1.00 · 8.3%
Hf
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2749
eV/atom
Formation energy
-3.3805
eV/atom
Corrected total energy
-116.3936
eV
Raw total energy
-110.7752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
5.1310
Total magnetisation
1.9947
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

BaPuO4 HfO2

Computed at

2023-01-01 22:25:17.594610

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: agm004906540).

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 agm004906540
data_agm004906540
_cell_length_a     5.15700
_cell_length_b     5.15114
_cell_length_c     6.85062
_cell_angle_alpha  89.68956
_cell_angle_beta   89.69069
_cell_angle_gamma  87.64340
_cell_volume       181.82377
_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 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.49820 0.49814 0.74836 1.00000
  Hf2 Hf 0.50180 0.50186 0.25164 1.00000
  O1 O 0.20970 0.78605 0.19873 1.00000
  O2 O 0.69526 0.69644 0.00088 1.00000
  O3 O 0.78771 0.21128 0.19867 1.00000
  O4 O 0.79030 0.21395 0.80127 1.00000
  O5 O 0.30474 0.30356 0.99912 1.00000
  O6 O 0.21229 0.78872 0.80133 1.00000
  O7 O 0.66032 0.66317 0.49802 1.00000
  O8 O 0.33968 0.33683 0.50198 1.00000
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