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Np(Cu2Au)2

Alexandria ALEX

Alex-ID: agm095966154 · Space group: Pmmm (#47)

Basic Information

Formula
Np(Cu2Au)2
Alex-ID
agm095966154
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
112.92
ų
Cell a
2.9022
Å
Cell b
5.1818
Å
Cell c
7.5087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Cu2Au)2
Np
1.00 · 14.3%
Cu
4.00 · 57.1%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
0.1115
eV/atom
Corrected total energy
-35.3550
eV
Raw total energy
-35.3550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
5.4296
Total magnetisation
4.4011
μB

Additional Information

Prototype ID

AB2C4_451_spg12

Decomposition

Cu NpAu2

Computed at

2025-04-10 17:42:22

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: agm095966154).

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 agm095966154
data_agm095966154
_cell_length_a     2.90216
_cell_length_b     5.18185
_cell_length_c     7.50866
_cell_angle_alpha  90.00103
_cell_angle_beta   89.99878
_cell_angle_gamma  90.00093
_cell_volume       112.91941
_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 0.92881 0.49998 0.92857 1.00000
  Cu1 Cu 0.42813 0.49999 0.60619 1.00000
  Cu2 Cu 0.92815 0.77517 0.42853 1.00000
  Cu3 Cu 0.92813 0.22485 0.42852 1.00000
  Cu4 Cu 0.42815 0.50002 0.25087 1.00000
  Au1 Au 0.42930 0.00001 0.13319 1.00000
  Au2 Au 0.42933 0.99998 0.72412 1.00000
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