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Np3Hg3AuSe8

Alexandria ALEX

Alex-ID: agm004688983 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Np3Hg3AuSe8
Alex-ID
agm004688983
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
508.45
ų
Cell a
7.9942
Å
Cell b
7.8396
Å
Cell c
10.4379
Å
α angle
111.63
°
β angle
90.00
°
γ angle
120.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Hg3AuSe8
Np
3.00 · 20.0%
Hg
3.00 · 20.0%
Au
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.5290
eV/atom
Corrected total energy
-79.0428
eV
Raw total energy
-79.0428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
20.9068
Total magnetisation
7.3793
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Np3Se5 HgSe Au

Computed at

2022-07-03 05:17:23.168808

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: agm004688983).

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 agm004688983
data_agm004688983
_cell_length_a     7.99422
_cell_length_b     7.83956
_cell_length_c     10.43794
_cell_angle_alpha  111.63291
_cell_angle_beta   90.00000
_cell_angle_gamma  120.65478
_cell_volume       508.44981
_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 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.27466 0.54931 0.32891 1.00000
  Se2 Se 0.72534 0.45069 0.67109 1.00000
  Se3 Se 0.78694 0.57387 0.33664 1.00000
  Se4 Se 0.21306 0.42613 0.66336 1.00000
  Se5 Se 0.76722 0.05844 0.32579 1.00000
  Se6 Se 0.23278 0.94156 0.67421 1.00000
  Se7 Se 0.29122 0.05844 0.32579 1.00000
  Se8 Se 0.70878 0.94156 0.67421 1.00000
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