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Ba2HfNp3O12

Alexandria ALEX

Alex-ID: agm004494530 · Space group: R-3m (#166)

Basic Information

Formula
Ba2HfNp3O12
Alex-ID
agm004494530
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
340.44
ų
Cell a
7.7229
Å
Cell b
7.7229
Å
Cell c
7.7229
Å
α angle
62.02
°
β angle
62.02
°
γ angle
62.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HfNp3O12
Ba
2.00 · 11.1%
Hf
1.00 · 5.6%
Np
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-3.4348
eV/atom
Corrected total energy
-173.9453
eV
Raw total energy
-165.5178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8479
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C3D12_119_spg166

Decomposition

BaNpO4 HfO2 NpO2

Computed at

2022-06-20 15:39:58.406726

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: agm004494530).

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 agm004494530
data_agm004494530
_cell_length_a     7.72285
_cell_length_b     7.72285
_cell_length_c     7.72285
_cell_angle_alpha  62.02366
_cell_angle_beta   62.02366
_cell_angle_gamma  62.02366
_cell_volume       340.44055
_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 0.68108 0.68108 0.68108 1.00000
  Ba2 Ba 0.31892 0.31892 0.31892 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  O1 O 0.32177 0.32177 0.95962 1.00000
  O2 O 0.93296 0.93296 0.31516 1.00000
  O3 O 0.31516 0.93296 0.93296 1.00000
  O4 O 0.95962 0.32177 0.32177 1.00000
  O5 O 0.93296 0.31516 0.93296 1.00000
  O6 O 0.32177 0.95962 0.32177 1.00000
  O7 O 0.67823 0.67823 0.04038 1.00000
  O8 O 0.06704 0.06704 0.68484 1.00000
  O9 O 0.68484 0.06704 0.06704 1.00000
  O10 O 0.04038 0.67823 0.67823 1.00000
  O11 O 0.06704 0.68484 0.06704 1.00000
  O12 O 0.67823 0.04038 0.67823 1.00000
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