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NpSb(H3Ru)2

Alexandria ALEX

Alex-ID: agm007706480 · Space group: C2/c (#15)

Basic Information

Formula
NpSb(H3Ru)2
Alex-ID
agm007706480
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
206.57
ų
Cell a
7.0372
Å
Cell b
7.0372
Å
Cell c
5.6616
Å
α angle
59.17
°
β angle
59.17
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSb(H3Ru)2
Np
2.00 · 10.0%
Sb
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-111.1691
eV
Raw total energy
-111.1691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
22.4592
Total magnetisation
8.1250
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

NpH5Ru Sb2Ru Ru H8Ru3

Computed at

2024-03-05 19:44:25.744476

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: agm007706480).

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 agm007706480
data_agm007706480
_cell_length_a     7.03715
_cell_length_b     7.03715
_cell_length_c     5.66157
_cell_angle_alpha  59.17327
_cell_angle_beta   59.17327
_cell_angle_gamma  72.98347
_cell_volume       206.57309
_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 0.16408 0.83592 0.25000 1.00000
  Np2 Np 0.83592 0.16408 0.75000 1.00000
  Sb1 Sb 0.71223 0.28777 0.25000 1.00000
  Sb2 Sb 0.28777 0.71223 0.75000 1.00000
  H1 H 0.99082 0.48186 0.67547 1.00000
  H2 H 0.51814 0.00918 0.82453 1.00000
  H3 H 0.00918 0.51814 0.32453 1.00000
  H4 H 0.48186 0.99082 0.17547 1.00000
  H5 H 0.16427 0.12896 0.79139 1.00000
  H6 H 0.87104 0.83573 0.70861 1.00000
  H7 H 0.83573 0.87104 0.20861 1.00000
  H8 H 0.12896 0.16427 0.29139 1.00000
  H9 H 0.30897 0.40359 0.47233 1.00000
  H10 H 0.59641 0.69103 0.02767 1.00000
  H11 H 0.69103 0.59641 0.52767 1.00000
  H12 H 0.40359 0.30897 0.97233 1.00000
  Ru1 Ru 0.35521 0.14682 0.34901 1.00000
  Ru2 Ru 0.85318 0.64479 0.15099 1.00000
  Ru3 Ru 0.64479 0.85318 0.65099 1.00000
  Ru4 Ru 0.14682 0.35521 0.84901 1.00000
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