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Np3Zn3Hg2

Alexandria ALEX

Alex-ID: agm009153286 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Np3Zn3Hg2
Alex-ID
agm009153286
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.00
ų
Cell a
8.8017
Å
Cell b
8.8017
Å
Cell c
8.8017
Å
α angle
146.91
°
β angle
155.17
°
γ angle
41.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Zn3Hg2
Np
3.00 · 37.5%
Zn
3.00 · 37.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
0.1175
eV/atom
Corrected total energy
-42.4390
eV
Raw total energy
-42.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.8546
Total magnetisation
4.9038
μB

Additional Information

Prototype ID

A2B3C3_60_spg42

Decomposition

Np2Zn17 Np Hg

Computed at

2024-06-02 08:44:15.693643

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: agm009153286).

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 agm009153286
data_agm009153286
_cell_length_a     8.80167
_cell_length_b     8.80167
_cell_length_c     8.80167
_cell_angle_alpha  146.90899
_cell_angle_beta   155.16922
_cell_angle_gamma  41.81028
_cell_volume       155.99881
_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 0.40114 0.40114 0.00000 1.00000
  Np2 Np 0.59886 0.59886 0.00000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.88711 0.88711 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.11289 0.11289 0.00000 1.00000
  Hg1 Hg 0.74007 0.24007 0.50000 1.00000
  Hg2 Hg 0.25993 0.75993 0.50000 1.00000
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