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Np2Ge7Au12

Alexandria ALEX

Alex-ID: agm005671574 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Np2Ge7Au12
Alex-ID
agm005671574
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
422.39
ų
Cell a
4.7537
Å
Cell b
10.1292
Å
Cell c
10.1292
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ge7Au12
Np
2.00 · 9.5%
Ge
7.00 · 33.3%
Au
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.0330
eV/atom
Corrected total energy
-98.2251
eV
Raw total energy
-98.2251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5355
Total magnetisation
8.4155
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

NpGe3 Au Ge

Computed at

2023-06-21 09:50:56.785255

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: agm005671574).

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 agm005671574
data_agm005671574
_cell_length_a     4.75368
_cell_length_b     10.12921
_cell_length_c     10.12923
_cell_angle_alpha  120.00004
_cell_angle_beta   90.00003
_cell_angle_gamma  89.99999
_cell_volume       422.38936
_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 0.23163 0.33333 0.66667 1.00000
  Np2 Np 0.76837 0.66667 0.33333 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.34341 0.88667 0.27639 1.00000
  Ge3 Ge 0.34341 0.38972 0.11333 1.00000
  Ge4 Ge 0.34341 0.72361 0.61028 1.00000
  Ge5 Ge 0.65659 0.11333 0.72361 1.00000
  Ge6 Ge 0.65659 0.61028 0.88667 1.00000
  Ge7 Ge 0.65659 0.27639 0.38972 1.00000
  Au1 Au 0.21869 0.60934 0.07046 1.00000
  Au2 Au 0.21869 0.46112 0.39066 1.00000
  Au3 Au 0.21869 0.92954 0.53888 1.00000
  Au4 Au 0.78131 0.39066 0.92954 1.00000
  Au5 Au 0.78131 0.53888 0.60934 1.00000
  Au6 Au 0.78131 0.07046 0.46112 1.00000
  Au7 Au 0.17578 0.12384 0.26478 1.00000
  Au8 Au 0.17578 0.14094 0.87616 1.00000
  Au9 Au 0.17578 0.73522 0.85905 1.00000
  Au10 Au 0.82422 0.87616 0.73522 1.00000
  Au11 Au 0.82422 0.85906 0.12384 1.00000
  Au12 Au 0.82422 0.26478 0.14095 1.00000
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