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Ac5NpAs6

Alexandria ALEX

Alex-ID: agm035495339 · Space group: C2/m (#12)

Basic Information

Formula
Ac5NpAs6
Alex-ID
agm035495339
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.31
ų
Cell a
10.0171
Å
Cell b
10.0171
Å
Cell c
8.9745
Å
α angle
77.02
°
β angle
102.98
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5NpAs6
Ac
5.00 · 41.7%
Np
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-1.3066
eV/atom
Corrected total energy
-77.0595
eV
Raw total energy
-77.0595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
11.1989
Total magnetisation
3.7541
μB

Additional Information

Prototype ID

AB5C6_295_spg44

Decomposition

NpAs AcAs

Computed at

2025-03-02 06:39:01

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: agm035495339).

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 agm035495339
data_agm035495339
_cell_length_a     10.01712
_cell_length_b     10.01712
_cell_length_c     8.97448
_cell_angle_alpha  77.02120
_cell_angle_beta   102.97880
_cell_angle_gamma  154.13269
_cell_volume       382.31422
_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
  Ac1 Ac 0.16512 0.83488 0.83175 1.00000
  Ac2 Ac 0.83488 0.16512 0.16825 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 0.16777 0.83223 0.33457 1.00000
  Ac5 Ac 0.83223 0.16777 0.66543 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  As1 As 0.65900 0.34100 0.57898 1.00000
  As2 As 0.33340 0.66660 0.91596 1.00000
  As3 As 0.34100 0.65900 0.42102 1.00000
  As4 As 0.00120 0.99880 0.27013 1.00000
  As5 As 0.99880 0.00120 0.72987 1.00000
  As6 As 0.66660 0.33340 0.08404 1.00000
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