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Np2Ga3Au

Alexandria ALEX

Alex-ID: agm017478337 · Space group: Fmmm (#69)

Basic Information

Formula
Np2Ga3Au
Alex-ID
agm017478337
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
232.55
ų
Cell a
5.6069
Å
Cell b
5.6069
Å
Cell c
8.8649
Å
α angle
80.34
°
β angle
99.66
°
γ angle
61.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ga3Au
Np
4.00 · 33.3%
Ga
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.2303
eV/atom
Corrected total energy
-79.2570
eV
Raw total energy
-79.2570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
23.0093
Total magnetisation
16.1999
μB

Additional Information

Prototype ID

AB2C3_2561_spg72

Decomposition

NpGaAu Np2Ga NpGa3

Computed at

2025-04-15 05:48:27

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: agm017478337).

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 agm017478337
data_agm017478337
_cell_length_a     5.60686
_cell_length_b     5.60686
_cell_length_c     8.86487
_cell_angle_alpha  80.33794
_cell_angle_beta   99.66206
_cell_angle_gamma  61.96927
_cell_volume       232.55276
_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 0.25000 0.25000 0.00000 1.00000
  Np2 Np 0.26239 0.73761 0.50012 1.00000
  Np3 Np 0.75000 0.75000 0.00000 1.00000
  Np4 Np 0.73761 0.26239 0.49988 1.00000
  Ga1 Ga 0.83754 0.67178 0.66591 1.00000
  Ga2 Ga 0.67178 0.83754 0.33409 1.00000
  Ga3 Ga 0.16246 0.32822 0.33409 1.00000
  Ga4 Ga 0.32822 0.16246 0.66591 1.00000
  Ga5 Ga 0.16514 0.83486 0.83027 1.00000
  Ga6 Ga 0.83486 0.16514 0.16973 1.00000
  Au1 Au 0.66728 0.33272 0.83438 1.00000
  Au2 Au 0.33272 0.66728 0.16562 1.00000
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