Navigation

HEAS Data Platform · Materials Science Database

Np2BRu6

Alexandria ALEX

Alex-ID: agm097330342 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Np2BRu6
Alex-ID
agm097330342
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.63
ų
Cell a
4.1389
Å
Cell b
4.1389
Å
Cell c
7.9758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2BRu6
Np
2.00 · 22.2%
B
1.00 · 11.1%
Ru
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.1604
eV/atom
Corrected total energy
-89.6577
eV
Raw total energy
-89.6577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5672
Total magnetisation
-2.1949
μB

Additional Information

Prototype ID

AB2C6_6276_spg12

Decomposition

Np2BRu6

Computed at

2025-04-06 17:28:54

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: agm097330342).

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 agm097330342
data_agm097330342
_cell_length_a     4.13892
_cell_length_b     4.13892
_cell_length_c     7.97578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.63068
_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
  Np1 Np 0.00000 0.00000 0.76263 1.00000
  Np2 Np 0.00000 0.00000 0.23737 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.76072 1.00000
  Ru2 Ru 0.50000 0.50000 0.23928 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
  Ru4 Ru 0.50000 0.00000 0.00000 1.00000
  Ru5 Ru 0.00000 0.50000 0.50000 1.00000
  Ru6 Ru 0.00000 0.50000 0.00000 1.00000
Get direct link