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NpAl11Ru

Alexandria ALEX

Alex-ID: agm005694483 · Space group: C2/m (#12)

Basic Information

Formula
NpAl11Ru
Alex-ID
agm005694483
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.89
ų
Cell a
5.1936
Å
Cell b
7.1006
Å
Cell c
6.8175
Å
α angle
82.37
°
β angle
67.61
°
γ angle
69.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl11Ru
Np
1.00 · 7.7%
Al
11.00 · 84.6%
Ru
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.1893
eV/atom
Corrected total energy
-65.8780
eV
Raw total energy
-65.8780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
11.9224
Total magnetisation
4.3821
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Al12Ru NpAl3 Np(Al5Ru)2

Computed at

2023-06-29 14:00:09.431627

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: agm005694483).

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 agm005694483
data_agm005694483
_cell_length_a     5.19365
_cell_length_b     7.10059
_cell_length_c     6.81753
_cell_angle_alpha  82.37269
_cell_angle_beta   67.61032
_cell_angle_gamma  69.60701
_cell_volume       217.89374
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.28616 0.22132 0.21285 1.00000
  Al2 Al 0.71384 0.77868 0.78715 1.00000
  Al3 Al 0.50099 0.77868 0.21285 1.00000
  Al4 Al 0.49901 0.22132 0.78715 1.00000
  Al5 Al 0.36215 0.64225 0.65428 1.00000
  Al6 Al 0.63785 0.35775 0.34572 1.00000
  Al7 Al 0.98357 0.35775 0.65428 1.00000
  Al8 Al 0.01643 0.64225 0.34572 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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