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Np3Ge4Au7

Alexandria ALEX

Alex-ID: agm005693751 · Space group: C2/m (#12)

Basic Information

Formula
Np3Ge4Au7
Alex-ID
agm005693751
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.67
ų
Cell a
4.4550
Å
Cell b
8.4294
Å
Cell c
8.5849
Å
α angle
68.59
°
β angle
74.96
°
γ angle
74.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ge4Au7
Np
3.00 · 21.4%
Ge
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.1579
eV/atom
Corrected total energy
-82.4432
eV
Raw total energy
-82.4432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
37.0211
Total magnetisation
11.9897
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

NpGe3 NpAu4 Au

Computed at

2023-06-29 18:53:59.126338

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: agm005693751).

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 agm005693751
data_agm005693751
_cell_length_a     4.45501
_cell_length_b     8.42943
_cell_length_c     8.58489
_cell_angle_alpha  68.59204
_cell_angle_beta   74.96157
_cell_angle_gamma  74.67752
_cell_volume       284.66736
_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 0.30322 0.19349 0.20006 1.00000
  Np2 Np 0.69678 0.80651 0.79994 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.66400 0.45648 0.21553 1.00000
  Ge2 Ge 0.33600 0.54352 0.78447 1.00000
  Ge3 Ge 0.86688 0.91950 0.34673 1.00000
  Ge4 Ge 0.13312 0.08050 0.65327 1.00000
  Au1 Au 0.33655 0.80846 0.51843 1.00000
  Au2 Au 0.48934 0.20498 0.81634 1.00000
  Au3 Au 0.84966 0.38194 0.91874 1.00000
  Au4 Au 0.66345 0.19154 0.48157 1.00000
  Au5 Au 0.15034 0.61806 0.08126 1.00000
  Au6 Au 1.00000 0.00000 0.00000 1.00000
  Au7 Au 0.51066 0.79502 0.18366 1.00000
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