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Ac3Np

Alexandria ALEX

Alex-ID: agm005248762 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ac3Np
Alex-ID
agm005248762
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
321.64
ų
Cell a
7.7376
Å
Cell b
7.7376
Å
Cell c
6.2034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Np
Np
2.00 · 25.0%
Ac
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4734
eV/atom
Formation energy
0.4734
eV/atom
Corrected total energy
-46.7446
eV
Raw total energy
-46.7446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.6534
Total magnetisation
11.0651
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Np Ac

Computed at

2022-10-20 14:45:43

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: agm005248762).

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 agm005248762
data_agm005248762
_cell_length_a     7.73759
_cell_length_b     7.73759
_cell_length_c     6.20336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       321.63918
_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 0.66667 0.33333 0.25000 1.00000
  Np2 Np 0.33333 0.66667 0.75000 1.00000
  Ac1 Ac 0.82930 0.17070 0.75000 1.00000
  Ac2 Ac 0.34141 0.17070 0.75000 1.00000
  Ac3 Ac 0.82930 0.65859 0.75000 1.00000
  Ac4 Ac 0.17070 0.82930 0.25000 1.00000
  Ac5 Ac 0.65859 0.82930 0.25000 1.00000
  Ac6 Ac 0.17070 0.34141 0.25000 1.00000
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