Navigation

HEAS Data Platform · Materials Science Database

NpAlRu

Alexandria ALEX

Alex-ID: agm002250397 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NpAlRu
Alex-ID
agm002250397
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.65
ų
Cell a
4.5946
Å
Cell b
4.8324
Å
Cell c
5.8382
Å
α angle
102.83
°
β angle
113.16
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAlRu
Np
2.00 · 33.3%
Ru
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-0.2181
eV/atom
Corrected total energy
-53.2327
eV
Raw total energy
-53.2327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
11.5678
Total magnetisation
6.1237
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Al3Ru2 NpAl5Ru6 Np

Computed at

2023-03-24 05:41:53.709559

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: agm002250397).

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 agm002250397
data_agm002250397
_cell_length_a     4.59456
_cell_length_b     4.83244
_cell_length_c     5.83820
_cell_angle_alpha  102.83111
_cell_angle_beta   113.15974
_cell_angle_gamma  90.01608
_cell_volume       115.64646
_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 0.87685 0.69391 0.75346 1.00000
  Np2 Np 0.12315 0.30609 0.24654 1.00000
  Ru1 Ru 0.19392 0.82762 0.38788 1.00000
  Ru2 Ru 0.80608 0.17238 0.61212 1.00000
  Al1 Al 0.57914 0.79201 0.15831 1.00000
  Al2 Al 0.42086 0.20799 0.84169 1.00000
Get direct link