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Np8Au6C

Alexandria ALEX

Alex-ID: agm072899088 · Space group: R-3 (#148)

Basic Information

Formula
Np8Au6C
Alex-ID
agm072899088
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
301.49
ų
Cell a
6.8127
Å
Cell b
6.8127
Å
Cell c
6.8127
Å
α angle
79.29
°
β angle
79.29
°
γ angle
79.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np8Au6C
Np
8.00 · 53.3%
Au
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-132.0197
eV
Raw total energy
-132.0197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.2666
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C8_217_spg148

Decomposition

NpAu2 Np C

Computed at

2024-10-05 15:08:47.209071

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: agm072899088).

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 agm072899088
data_agm072899088
_cell_length_a     6.81267
_cell_length_b     6.81267
_cell_length_c     6.81267
_cell_angle_alpha  79.28664
_cell_angle_beta   79.28664
_cell_angle_gamma  79.28664
_cell_volume       301.49229
_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 0.78596 0.78596 0.78596 1.00000
  Np2 Np 0.21404 0.21404 0.21404 1.00000
  Np3 Np 0.07446 0.64837 0.95534 1.00000
  Np4 Np 0.64837 0.95534 0.07446 1.00000
  Np5 Np 0.95534 0.07446 0.64837 1.00000
  Np6 Np 0.92554 0.35163 0.04466 1.00000
  Np7 Np 0.35163 0.04466 0.92554 1.00000
  Np8 Np 0.04466 0.92554 0.35163 1.00000
  Au1 Au 0.80353 0.58221 0.40927 1.00000
  Au2 Au 0.58221 0.40927 0.80353 1.00000
  Au3 Au 0.40927 0.80353 0.58221 1.00000
  Au4 Au 0.19647 0.41779 0.59073 1.00000
  Au5 Au 0.41779 0.59073 0.19647 1.00000
  Au6 Au 0.59073 0.19647 0.41779 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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