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Ba2HoNp3O12

Alexandria ALEX

Alex-ID: agm004494643 · Space group: R-3m (#166)

Basic Information

Formula
Ba2HoNp3O12
Alex-ID
agm004494643
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
356.17
ų
Cell a
7.8201
Å
Cell b
7.8201
Å
Cell c
7.8201
Å
α angle
62.39
°
β angle
62.39
°
γ angle
62.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HoNp3O12
Ba
2.00 · 11.1%
Ho
1.00 · 5.6%
Np
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-3.4208
eV/atom
Corrected total energy
-168.3195
eV
Raw total energy
-159.8920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0809
eV
DOS at Fermi level
6.6511
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D12_119_spg166

Decomposition

HoNpO4 BaNpO4

Computed at

2022-06-20 16:24:57.418108

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: agm004494643).

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 agm004494643
data_agm004494643
_cell_length_a     7.82012
_cell_length_b     7.82012
_cell_length_c     7.82012
_cell_angle_alpha  62.38776
_cell_angle_beta   62.38776
_cell_angle_gamma  62.38776
_cell_volume       356.17181
_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 0.68719 0.68719 0.68719 1.00000
  Ba2 Ba 0.31281 0.31281 0.31281 1.00000
  Ho1 Ho 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 0.31238 0.31238 0.95779 1.00000
  O2 O 0.92471 0.92471 0.33805 1.00000
  O3 O 0.33805 0.92471 0.92471 1.00000
  O4 O 0.95779 0.31238 0.31238 1.00000
  O5 O 0.92471 0.33805 0.92471 1.00000
  O6 O 0.31238 0.95779 0.31238 1.00000
  O7 O 0.68762 0.68762 0.04221 1.00000
  O8 O 0.07529 0.07529 0.66195 1.00000
  O9 O 0.66195 0.07529 0.07529 1.00000
  O10 O 0.04221 0.68762 0.68762 1.00000
  O11 O 0.07529 0.66195 0.07529 1.00000
  O12 O 0.68762 0.04221 0.68762 1.00000
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