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NpGaAu2

Alexandria ALEX

Alex-ID: agm005774563 · Space group: P2_1/m (#11)

Basic Information

Formula
NpGaAu2
Alex-ID
agm005774563
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
165.50
ų
Cell a
6.6069
Å
Cell b
4.1456
Å
Cell c
6.2097
Å
α angle
90.00
°
β angle
76.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGaAu2
Np
2.00 · 25.0%
Ga
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-0.1452
eV/atom
Corrected total energy
-46.2113
eV
Raw total energy
-46.2113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
19.6197
Total magnetisation
8.4318
μB

Additional Information

Prototype ID

ABC2_476_spg11

Decomposition

Np3(GaAu2)2 GaAu2

Computed at

2023-07-12 02:28:29.683528

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: agm005774563).

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 agm005774563
data_agm005774563
_cell_length_a     6.60689
_cell_length_b     4.14561
_cell_length_c     6.20970
_cell_angle_alpha  90.00000
_cell_angle_beta   76.67912
_cell_angle_gamma  90.00006
_cell_volume       165.50499
_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 0.90810 0.25000 0.81517 1.00000
  Np2 Np 0.09190 0.75000 0.18483 1.00000
  Ga1 Ga 0.24875 0.75000 0.66986 1.00000
  Ga2 Ga 0.75125 0.25000 0.33014 1.00000
  Au1 Au 0.32644 0.25000 0.39363 1.00000
  Au2 Au 0.67356 0.75000 0.60637 1.00000
  Au3 Au 0.39114 0.25000 0.89656 1.00000
  Au4 Au 0.60886 0.75000 0.10344 1.00000
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