Np3(AlGa2)4

Alexandria ALEX

Alex-ID: agm005704202 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula

Np3(AlGa2)4

Alex-ID

agm005704202

Elements

Sites

Space group

Pm-3m (#221)

Crystal system

cubic

Volume

563.50

Å³

Cell a

9.2712

Cell b

9.2712

Cell c

9.2712

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np3(AlGa2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0262

eV/atom

Formation energy

-0.1382

eV/atom

Corrected total energy

-160.2227

Raw total energy

-160.2227

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0015

DOS at Fermi level

64.0206

Total magnetisation

22.5098

μB

Additional Information

Prototype ID

A3B4C8_74_spg221

Decomposition

NpAl3 Al19Ga NpGa3

Computed at

2023-06-29 17:59:28.067666

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: agm005704202).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005704202
data_agm005704202
_cell_length_a     9.27121
_cell_length_b     9.27121
_cell_length_c     9.27121
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       563.50105
_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 0.75003 0.75003 0.24997 1.00000
  Np2 Np 0.24997 0.24997 0.75003 1.00000
  Np3 Np 0.75003 0.24997 0.24997 1.00000
  Np4 Np 0.24997 0.75003 0.75003 1.00000
  Np5 Np 0.75003 0.24997 0.75003 1.00000
  Np6 Np 0.24997 0.75003 0.24997 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.50000 0.00000 0.00000 1.00000
  Al5 Al 0.00000 0.50000 0.50000 1.00000
  Al6 Al 0.50000 0.00000 0.50000 1.00000
  Al7 Al 0.00000 0.50000 0.00000 1.00000
  Al8 Al 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.57655 0.14115 0.14115 1.00000
  Ga2 Ga 0.42345 0.85885 0.85885 1.00000
  Ga3 Ga 0.14115 0.14115 0.57655 1.00000
  Ga4 Ga 0.14115 0.14115 0.14115 1.00000
  Ga5 Ga 0.85885 0.85885 0.42345 1.00000
  Ga6 Ga 0.85885 0.85885 0.85885 1.00000
  Ga7 Ga 0.14115 0.57655 0.14115 1.00000
  Ga8 Ga 0.85885 0.42345 0.85885 1.00000
  Ga9 Ga 0.92339 0.35887 0.35887 1.00000
  Ga10 Ga 0.07661 0.64113 0.64113 1.00000
  Ga11 Ga 0.35887 0.35887 0.92339 1.00000
  Ga12 Ga 0.35887 0.35887 0.35887 1.00000
  Ga13 Ga 0.64113 0.64113 0.07661 1.00000
  Ga14 Ga 0.64113 0.64113 0.64113 1.00000
  Ga15 Ga 0.35887 0.92339 0.35887 1.00000
  Ga16 Ga 0.64113 0.07661 0.64113 1.00000

Get direct link