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Np3Hg7Ru4

Alexandria ALEX

Alex-ID: agm008608747 · Space group: C2/m (#12)

Basic Information

Formula
Np3Hg7Ru4
Alex-ID
agm008608747
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.55
ų
Cell a
3.1749
Å
Cell b
9.2800
Å
Cell c
11.6432
Å
α angle
114.78
°
β angle
98.00
°
γ angle
99.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Hg7Ru4
Np
3.00 · 21.4%
Hg
7.00 · 50.0%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
0.1326
eV/atom
Corrected total energy
-76.5961
eV
Raw total energy
-76.5961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
16.9050
Total magnetisation
7.6014
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Np2Ru Hg NpRu3

Computed at

2024-07-13 13:18:04.968248

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: agm008608747).

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 agm008608747
data_agm008608747
_cell_length_a     3.17493
_cell_length_b     9.28001
_cell_length_c     11.64324
_cell_angle_alpha  114.77574
_cell_angle_beta   98.00009
_cell_angle_gamma  99.64830
_cell_volume       298.54614
_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 0.50270 0.25223 0.75111 1.00000
  Np2 Np 0.49730 0.74777 0.24889 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.19028 0.85469 0.53424 1.00000
  Hg2 Hg 0.73635 0.23122 0.24261 1.00000
  Hg3 Hg 0.20033 0.35581 0.04132 1.00000
  Hg4 Hg 0.80972 0.14531 0.46576 1.00000
  Hg5 Hg 0.79967 0.64419 0.95868 1.00000
  Hg6 Hg 0.00000 0.00000 0.00000 1.00000
  Hg7 Hg 0.26365 0.76878 0.75739 1.00000
  Ru1 Ru 0.07511 0.43342 0.71129 1.00000
  Ru2 Ru 0.92489 0.56658 0.28871 1.00000
  Ru3 Ru 0.92128 0.06816 0.77931 1.00000
  Ru4 Ru 0.07872 0.93184 0.22069 1.00000
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