Navigation

HEAS Data Platform · Materials Science Database

BaPu(IO4)2

Alexandria ALEX

Alex-ID: agm004875287 · Space group: P-3m1 (#164)

Basic Information

Formula
BaPu(IO4)2
Alex-ID
agm004875287
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
263.01
ų
Cell a
6.3954
Å
Cell b
6.3954
Å
Cell c
7.4253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu(IO4)2
Ba
1.00 · 8.3%
Pu
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2294
eV/atom
Formation energy
-1.8358
eV/atom
Corrected total energy
-81.0499
eV
Raw total energy
-75.4315
eV

Electronic Structure

Indirect band gap
0.3316
eV
Direct band gap
0.4194
eV
DOS at Fermi level
0.4401
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_719_spg164

Decomposition

Pu2O5 BaPuO4 Ba(IO3)2 I

Computed at

2023-01-03 05:36:05.084428

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: agm004875287).

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 agm004875287
data_agm004875287
_cell_length_a     6.39537
_cell_length_b     6.39537
_cell_length_c     7.42530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.01251
_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
  I1 I 0.33333 0.66667 0.80240 1.00000
  I2 I 0.66667 0.33333 0.19760 1.00000
  O1 O 0.15284 0.30567 0.80745 1.00000
  O2 O 0.15284 0.84716 0.80745 1.00000
  O3 O 0.69432 0.84716 0.80745 1.00000
  O4 O 0.30568 0.15284 0.19255 1.00000
  O5 O 0.66667 0.33333 0.43978 1.00000
  O6 O 0.33333 0.66667 0.56022 1.00000
  O7 O 0.84716 0.69433 0.19255 1.00000
  O8 O 0.84716 0.15284 0.19255 1.00000
Get direct link