Navigation

HEAS Data Platform · Materials Science Database

Np3(CoRu)2

Alexandria ALEX

Alex-ID: agm010036253 · Space group: I2_13 (#199)

Basic Information

Formula
Np3(CoRu)2
Alex-ID
agm010036253
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
249.27
ų
Cell a
6.8620
Å
Cell b
6.8620
Å
Cell c
7.9245
Å
α angle
54.82
°
β angle
54.82
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(CoRu)2
Np
6.00 · 42.9%
Co
4.00 · 28.6%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3050
eV/atom
Formation energy
0.1550
eV/atom
Corrected total energy
-141.0727
eV
Raw total energy
-141.0726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
33.8449
Total magnetisation
14.5273
μB

Additional Information

Prototype ID

A2B2C3_117_spg199

Decomposition

Np2Ru NpCo NpRu3

Computed at

2024-06-24 11:20:24.829078

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: agm010036253).

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 agm010036253
data_agm010036253
_cell_length_a     6.86202
_cell_length_b     6.86202
_cell_length_c     7.92455
_cell_angle_alpha  54.81753
_cell_angle_beta   54.81753
_cell_angle_gamma  70.61628
_cell_volume       249.26693
_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 0.75018 0.74991 0.11247 1.00000
  Np2 Np 0.25009 0.24982 0.88753 1.00000
  Np3 Np 0.13754 0.63746 0.36308 1.00000
  Np4 Np 0.36254 0.86246 0.63692 1.00000
  Np5 Np 0.61244 0.38756 0.00000 1.00000
  Np6 Np 0.88764 0.11236 0.50000 1.00000
  Co1 Co 0.15944 0.50091 0.09020 1.00000
  Co2 Co 0.34175 0.00077 0.24872 1.00000
  Co3 Co 0.99923 0.65825 0.75128 1.00000
  Co4 Co 0.49909 0.84056 0.90980 1.00000
  Ru1 Ru 0.82850 0.00007 0.25007 1.00000
  Ru2 Ru 0.67176 0.50025 0.57822 1.00000
  Ru3 Ru 0.99993 0.17150 0.74993 1.00000
  Ru4 Ru 0.49975 0.32824 0.42178 1.00000
Get direct link