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Np(GeAu3)2

Alexandria ALEX

Alex-ID: agm005657038 · Space group: Immm (#71)

Basic Information

Formula
Np(GeAu3)2
Alex-ID
agm005657038
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
179.55
ų
Cell a
4.5092
Å
Cell b
6.7096
Å
Cell c
6.7096
Å
α angle
88.76
°
β angle
70.54
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(GeAu3)2
Np
1.00 · 11.1%
Ge
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.0297
eV/atom
Corrected total energy
-42.1070
eV
Raw total energy
-42.1070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.4475
Total magnetisation
3.9790
μB

Additional Information

Prototype ID

AB2C6_1044_spg71

Decomposition

NpGe3 NpAu4 Au

Computed at

2023-07-07 06:32:16.545606

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: agm005657038).

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 agm005657038
data_agm005657038
_cell_length_a     4.50918
_cell_length_b     6.70964
_cell_length_c     6.70964
_cell_angle_alpha  88.75664
_cell_angle_beta   70.53669
_cell_angle_gamma  70.53668
_cell_volume       179.54905
_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 0.99999 0.00000 0.00000 1.00000
  Ge1 Ge 0.35410 0.64723 0.64723 1.00000
  Ge2 Ge 0.64590 0.35277 0.35277 1.00000
  Au1 Au 0.17304 0.16230 0.48924 1.00000
  Au2 Au 0.82696 0.83770 0.51076 1.00000
  Au3 Au 0.82696 0.51076 0.83770 1.00000
  Au4 Au 0.50000 0.78605 0.21395 1.00000
  Au5 Au 0.50000 0.21395 0.78605 1.00000
  Au6 Au 0.17304 0.48924 0.16230 1.00000
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