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Np2(GaHg)3

Alexandria ALEX

Alex-ID: agm010018645 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Np2(GaHg)3
Alex-ID
agm010018645
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
180.55
ų
Cell a
4.6512
Å
Cell b
4.7680
Å
Cell c
8.1411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2(GaHg)3
Np
2.00 · 25.0%
Ga
3.00 · 37.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1812
eV/atom
Formation energy
0.0737
eV/atom
Corrected total energy
-35.4623
eV
Raw total energy
-35.4623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
18.4069
Total magnetisation
8.9494
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Np2Ga NpGa3 Hg

Computed at

2024-06-24 11:58:52.654544

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: agm010018645).

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 agm010018645
data_agm010018645
_cell_length_a     4.65123
_cell_length_b     4.76804
_cell_length_c     8.14105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.54606
_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 0.00000 0.00000 0.73869 1.00000
  Np2 Np 0.00000 0.00000 0.26131 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.73981 1.00000
  Hg2 Hg 0.50000 0.50000 0.26019 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
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