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Np3Hg2Pb3

Alexandria ALEX

Alex-ID: agm009896071 · Space group: Cmcm (#63)

Basic Information

Formula
Np3Hg2Pb3
Alex-ID
agm009896071
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
429.96
ų
Cell a
6.4137
Å
Cell b
6.4137
Å
Cell c
14.5882
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Hg2Pb3
Np
6.00 · 37.5%
Hg
4.00 · 25.0%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
0.2539
eV/atom
Corrected total energy
-97.2754
eV
Raw total energy
-97.2754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
33.3157
Total magnetisation
26.3694
μB

Additional Information

Prototype ID

A2B3C3_180_spg63

Decomposition

Np Hg Pb

Computed at

2024-03-26 03:45:21.698867

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: agm009896071).

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 agm009896071
data_agm009896071
_cell_length_a     6.41370
_cell_length_b     6.41370
_cell_length_c     14.58818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.23386
_cell_volume       429.96494
_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 0.56065 0.43935 0.90971 1.00000
  Np2 Np 0.43935 0.56065 0.40971 1.00000
  Np3 Np 0.56065 0.43935 0.59029 1.00000
  Np4 Np 0.43935 0.56065 0.09029 1.00000
  Np5 Np 0.68515 0.31485 0.75000 1.00000
  Np6 Np 0.31485 0.68515 0.25000 1.00000
  Hg1 Hg 0.74472 0.25528 0.36569 1.00000
  Hg2 Hg 0.25528 0.74472 0.86569 1.00000
  Hg3 Hg 0.74472 0.25528 0.13431 1.00000
  Hg4 Hg 0.25528 0.74472 0.63431 1.00000
  Pb1 Pb 0.86759 0.13241 0.94169 1.00000
  Pb2 Pb 0.13241 0.86759 0.44169 1.00000
  Pb3 Pb 0.86759 0.13241 0.55831 1.00000
  Pb4 Pb 0.13241 0.86759 0.05831 1.00000
  Pb5 Pb 0.00040 0.99960 0.75000 1.00000
  Pb6 Pb 0.99960 0.00040 0.25000 1.00000
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