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BaNpSbO2

Alexandria ALEX

Alex-ID: agm040594881 · Space group: Cmcm (#63)

Basic Information

Formula
BaNpSbO2
Alex-ID
agm040594881
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
241.25
ų
Cell a
6.7840
Å
Cell b
6.7840
Å
Cell c
8.4942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNpSbO2
Ba
2.00 · 20.0%
Np
2.00 · 20.0%
Sb
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-2.4209
eV/atom
Corrected total energy
-82.0133
eV
Raw total energy
-79.2042
eV

Electronic Structure

Indirect band gap
0.0313
eV
Direct band gap
0.1155
eV
DOS at Fermi level
11.0740
Total magnetisation
3.9952
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

BaSb NpO2

Computed at

2025-03-06 06:36:21

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: agm040594881).

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 agm040594881
data_agm040594881
_cell_length_a     6.78400
_cell_length_b     6.78400
_cell_length_c     8.49423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.89464
_cell_volume       241.24518
_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 0.27902 0.72098 0.75000 1.00000
  Ba2 Ba 0.72098 0.27902 0.25000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.55448 0.44552 0.75000 1.00000
  Sb2 Sb 0.44552 0.55448 0.25000 1.00000
  O1 O 0.85648 0.14352 0.94013 1.00000
  O2 O 0.14352 0.85648 0.05987 1.00000
  O3 O 0.85648 0.14352 0.55987 1.00000
  O4 O 0.14352 0.85648 0.44013 1.00000
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