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Ba3Sr3Np2

Alexandria ALEX

Alex-ID: agm005280962 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ba3Sr3Np2
Alex-ID
agm005280962
Elements
3
Sites
8
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
394.15
ų
Cell a
6.5649
Å
Cell b
6.5649
Å
Cell c
9.1455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sr3Np2
Ba
3.00 · 37.5%
Sr
3.00 · 37.5%
Np
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6973
eV/atom
Formation energy
0.6973
eV/atom
Corrected total energy
-31.1398
eV
Raw total energy
-31.1398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.5751
Total magnetisation
10.6749
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

Ba15Sr Sr Np

Computed at

2023-04-21 03:00:31.178660

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: agm005280962).

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 agm005280962
data_agm005280962
_cell_length_a     6.56492
_cell_length_b     6.56492
_cell_length_c     9.14552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.15494
_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
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.50000 0.00000 0.25466 1.00000
  Sr2 Sr 0.00000 0.50000 0.74534 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.74681 1.00000
  Np2 Np 0.00000 0.50000 0.25319 1.00000
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