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Ba2Np(SbO)2

Alexandria ALEX

Alex-ID: agm019048922 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Np(SbO)2
Alex-ID
agm019048922
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.94
ų
Cell a
6.9027
Å
Cell b
6.9027
Å
Cell c
7.2026
Å
α angle
63.84
°
β angle
116.16
°
γ angle
139.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Np(SbO)2
Ba
2.00 · 28.6%
Np
1.00 · 14.3%
Sb
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-2.0613
eV/atom
Corrected total energy
-49.3764
eV
Raw total energy
-47.9718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
5.8825
Total magnetisation
2.7062
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

BaSb NpO2

Computed at

2025-06-26 04:35:52

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: agm019048922).

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 agm019048922
data_agm019048922
_cell_length_a     6.90274
_cell_length_b     6.90274
_cell_length_c     7.20262
_cell_angle_alpha  63.83856
_cell_angle_beta   116.16144
_cell_angle_gamma  139.96486
_cell_volume       194.94417
_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 0.79266 0.20734 0.26375 1.00000
  Ba2 Ba 0.20734 0.79266 0.73625 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.52761 0.47239 0.31662 1.00000
  Sb2 Sb 0.47239 0.52761 0.68338 1.00000
  O1 O 0.83168 0.16832 0.91230 1.00000
  O2 O 0.16832 0.83168 0.08770 1.00000
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