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HEAS Data Platform · Materials Science Database

MgNpAl11

Alexandria ALEX

Alex-ID: agm005704550 · Space group: C2/m (#12)

Basic Information

Formula
MgNpAl11
Alex-ID
agm005704550
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.43
ų
Cell a
5.4542
Å
Cell b
7.1344
Å
Cell c
7.0056
Å
α angle
81.53
°
β angle
67.09
°
γ angle
67.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNpAl11
Mg
1.00 · 7.7%
Np
1.00 · 7.7%
Al
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
0.0257
eV/atom
Corrected total energy
-55.4025
eV
Raw total energy
-55.4025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
13.5235
Total magnetisation
3.8968
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Mg6Al7 NpAl3 MgAl19

Computed at

2023-06-29 15:06:39.497305

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: agm005704550).

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 agm005704550
data_agm005704550
_cell_length_a     5.45420
_cell_length_b     7.13442
_cell_length_c     7.00563
_cell_angle_alpha  81.52844
_cell_angle_beta   67.09077
_cell_angle_gamma  67.76256
_cell_volume       232.42791
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.28265 0.21137 0.21587 1.00000
  Al2 Al 0.71735 0.78863 0.78413 1.00000
  Al3 Al 0.50147 0.78863 0.21587 1.00000
  Al4 Al 0.49853 0.21137 0.78413 1.00000
  Al5 Al 0.34582 0.64997 0.64127 1.00000
  Al6 Al 0.65418 0.35003 0.35873 1.00000
  Al7 Al 0.01290 0.35003 0.64127 1.00000
  Al8 Al 0.98710 0.64997 0.35873 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
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