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Ba2NpRuN5

Alexandria ALEX

Alex-ID: agm005151982 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2NpRuN5
Alex-ID
agm005151982
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
319.29
ų
Cell a
3.5785
Å
Cell b
7.8962
Å
Cell c
11.6015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NpRuN5
Ba
4.00 · 22.2%
Np
2.00 · 11.1%
Ru
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
-0.7197
eV/atom
Corrected total energy
-144.6027
eV
Raw total energy
-144.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.7540
Total magnetisation
1.9243
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

BaNpN3 BaN2 Ru

Computed at

2023-01-25 20:52:28.504149

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: agm005151982).

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 agm005151982
data_agm005151982
_cell_length_a     3.57845
_cell_length_b     7.89624
_cell_length_c     11.60146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.09652
_cell_volume       319.28825
_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 0.85769 0.71538 0.82423 1.00000
  Ba2 Ba 0.10793 0.21585 0.66458 1.00000
  Ba3 Ba 0.14231 0.28462 0.32423 1.00000
  Ba4 Ba 0.89207 0.78415 0.16458 1.00000
  Np1 Np 0.80207 0.60414 0.52563 1.00000
  Np2 Np 0.19793 0.39586 0.02563 1.00000
  Ru1 Ru 0.55379 0.10757 0.93673 1.00000
  Ru2 Ru 0.44621 0.89243 0.43673 1.00000
  N1 N 0.32428 0.64856 0.00430 1.00000
  N2 N 0.68192 0.36383 0.90997 1.00000
  N3 N 0.49979 0.99959 0.80400 1.00000
  N4 N 0.29395 0.58791 0.63631 1.00000
  N5 N 0.95198 0.90396 0.51822 1.00000
  N6 N 0.67572 0.35144 0.50430 1.00000
  N7 N 0.31808 0.63617 0.40997 1.00000
  N8 N 0.50021 0.00041 0.30400 1.00000
  N9 N 0.70605 0.41209 0.13631 1.00000
  N10 N 0.04802 0.09604 0.01822 1.00000
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