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Ba8NpO4

Alexandria ALEX

Alex-ID: agm097920728 · Space group: Cm (#8)

Basic Information

Formula
Ba8NpO4
Alex-ID
agm097920728
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
551.76
ų
Cell a
4.1589
Å
Cell b
12.5379
Å
Cell c
12.0694
Å
α angle
118.75
°
β angle
90.18
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8NpO4
Ba
8.00 · 61.5%
Np
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1966
eV/atom
Formation energy
-1.5432
eV/atom
Corrected total energy
-68.2165
eV
Raw total energy
-65.4074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
20.6984
Total magnetisation
4.4410
μB

Additional Information

Prototype ID

AB4C8_807_spg44

Decomposition

BaNpO3 Ba BaO

Computed at

2025-06-17 20:50:07

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: agm097920728).

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 agm097920728
data_agm097920728
_cell_length_a     4.15889
_cell_length_b     12.53788
_cell_length_c     12.06938
_cell_angle_alpha  118.74812
_cell_angle_beta   90.18455
_cell_angle_gamma  90.20518
_cell_volume       551.75898
_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 0.54654 0.61366 0.00281 1.00000
  Ba2 Ba 0.02384 0.97384 0.66453 1.00000
  Ba3 Ba 0.07697 0.62631 0.31321 1.00000
  Ba4 Ba 0.03881 0.31267 0.31974 1.00000
  Ba5 Ba 0.55776 0.61293 0.61051 1.00000
  Ba6 Ba 0.52583 0.23320 0.61669 1.00000
  Ba7 Ba 0.01949 0.97373 0.31003 1.00000
  Ba8 Ba 0.02934 0.31314 0.99292 1.00000
  Np1 Np 0.52728 0.04695 0.02327 1.00000
  O1 O 0.02835 0.10959 0.05395 1.00000
  O2 O 0.04657 0.54345 0.06946 1.00000
  O3 O 0.02314 0.09776 0.54918 1.00000
  O4 O 0.05610 0.54276 0.47371 1.00000
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