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Np2HgAu3

Alexandria ALEX

Alex-ID: agm017249288 · Space group: Fmmm (#69)

Basic Information

Formula
Np2HgAu3
Alex-ID
agm017249288
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
256.59
ų
Cell a
5.8100
Å
Cell b
5.8116
Å
Cell c
9.1370
Å
α angle
99.61
°
β angle
99.66
°
γ angle
118.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2HgAu3
Np
4.00 · 33.3%
Hg
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.1624
eV/atom
Corrected total energy
-74.0977
eV
Raw total energy
-74.0977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
25.4720
Total magnetisation
17.6372
μB

Additional Information

Prototype ID

AB2C3_957_spg69

Decomposition

Np Hg NpAu2

Computed at

2025-04-15 04:28:28

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: agm017249288).

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 agm017249288
data_agm017249288
_cell_length_a     5.80997
_cell_length_b     5.81163
_cell_length_c     9.13704
_cell_angle_alpha  99.61375
_cell_angle_beta   99.66068
_cell_angle_gamma  118.35934
_cell_volume       256.58762
_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 0.25002 0.75007 0.50002 1.00000
  Np2 Np 0.75386 0.75397 0.99997 1.00000
  Np3 Np 0.74998 0.24993 0.49998 1.00000
  Np4 Np 0.24614 0.24603 0.00003 1.00000
  Hg1 Hg 0.33403 0.33402 0.66777 1.00000
  Hg2 Hg 0.66597 0.66598 0.33223 1.00000
  Au1 Au 0.66842 0.16627 0.83432 1.00000
  Au2 Au 0.83370 0.33171 0.16566 1.00000
  Au3 Au 0.33158 0.83373 0.16568 1.00000
  Au4 Au 0.16630 0.66829 0.83434 1.00000
  Au5 Au 0.83418 0.83421 0.66817 1.00000
  Au6 Au 0.16582 0.16579 0.33183 1.00000
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