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BaNa3Np4O12

Alexandria ALEX

Alex-ID: agm045906800 · Space group: Im-3 (#204)

Basic Information

Formula
BaNa3Np4O12
Alex-ID
agm045906800
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
300.19
ų
Cell a
7.3059
Å
Cell b
7.3059
Å
Cell c
7.3059
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa3Np4O12
Ba
1.00 · 5.0%
Na
3.00 · 15.0%
Np
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-3.1622
eV/atom
Corrected total energy
-180.3846
eV
Raw total energy
-171.9571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5754
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB3C4D12_75_spg1

Decomposition

Na2NpO4 Na4NpO5 Ba2Np2O7 NpO2

Computed at

2025-01-22 22:32:03

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: agm045906800).

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 agm045906800
data_agm045906800
_cell_length_a     7.30585
_cell_length_b     7.30585
_cell_length_c     7.30585
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       300.18654
_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 0.00000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.50000 0.00000 0.00000 1.00000
  Np4 Np 0.00000 0.50000 0.00000 1.00000
  O1 O 0.79892 0.08353 0.28461 1.00000
  O2 O 0.20108 0.91647 0.71539 1.00000
  O3 O 0.79892 0.51431 0.71539 1.00000
  O4 O 0.71539 0.20108 0.91647 1.00000
  O5 O 0.08353 0.28461 0.79892 1.00000
  O6 O 0.48569 0.28461 0.20108 1.00000
  O7 O 0.28461 0.20108 0.48569 1.00000
  O8 O 0.91647 0.71539 0.20108 1.00000
  O9 O 0.20108 0.48569 0.28461 1.00000
  O10 O 0.28461 0.79892 0.08353 1.00000
  O11 O 0.51431 0.71539 0.79892 1.00000
  O12 O 0.71539 0.79892 0.51431 1.00000
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