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Np(As2Ru3)2

Alexandria ALEX

Alex-ID: agm026779503 · Space group: P-6m2 (#187)

Basic Information

Formula
Np(As2Ru3)2
Alex-ID
agm026779503
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
172.02
ų
Cell a
7.1560
Å
Cell b
7.1560
Å
Cell c
3.8789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(As2Ru3)2
Np
1.00 · 9.1%
As
4.00 · 36.4%
Ru
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3305
eV/atom
Corrected total energy
-90.8291
eV
Raw total energy
-90.8291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1885
Total magnetisation
2.9278
μB

Additional Information

Prototype ID

AB4C6_74_spg38

Decomposition

Np(As2Ru3)2

Computed at

2024-09-13 10:59:08.940213

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: agm026779503).

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 agm026779503
data_agm026779503
_cell_length_a     7.15597
_cell_length_b     7.15597
_cell_length_c     3.87890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.01880
_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 0.00000 1.00000
  As1 As 0.80807 0.19193 0.50000 1.00000
  As2 As 0.38387 0.19193 0.50000 1.00000
  As3 As 0.80807 0.61613 0.50000 1.00000
  As4 As 0.33333 0.66667 0.00000 1.00000
  Ru1 Ru 0.53401 0.46599 0.00000 1.00000
  Ru2 Ru 0.60106 0.80053 0.50000 1.00000
  Ru3 Ru 0.53401 0.06803 0.00000 1.00000
  Ru4 Ru 0.93197 0.46599 0.00000 1.00000
  Ru5 Ru 0.19947 0.39894 0.50000 1.00000
  Ru6 Ru 0.19947 0.80053 0.50000 1.00000
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