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NpMnAl

Alexandria ALEX

Alex-ID: agm005679256 · Space group: C2/m (#12)

Basic Information

Formula
NpMnAl
Alex-ID
agm005679256
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.87
ų
Cell a
8.0951
Å
Cell b
3.8964
Å
Cell c
6.0691
Å
α angle
90.00
°
β angle
108.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMnAl
Np
4.00 · 33.3%
Mn
4.00 · 33.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-0.0190
eV/atom
Corrected total energy
-103.6512
eV
Raw total energy
-103.6512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
13.8299
Total magnetisation
-1.2235
μB

Additional Information

Prototype ID

ABC_2836_spg8

Decomposition

NpMnAl2 Mn2Al Np

Computed at

2023-06-16 22:03:29.530512

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: agm005679256).

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 agm005679256
data_agm005679256
_cell_length_a     8.09512
_cell_length_b     3.89644
_cell_length_c     6.06906
_cell_angle_alpha  90.00022
_cell_angle_beta   108.18189
_cell_angle_gamma  90.00004
_cell_volume       181.87322
_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 0.83365 0.49999 0.37437 1.00000
  Np2 Np 0.16635 0.50001 0.62563 1.00000
  Np3 Np 0.33362 0.00001 0.87441 1.00000
  Np4 Np 0.66638 0.99999 0.12559 1.00000
  Mn1 Mn 0.99550 0.00000 0.19735 1.00000
  Mn2 Mn 0.49550 0.50000 0.69734 1.00000
  Mn3 Mn 0.00450 1.00000 0.80265 1.00000
  Mn4 Mn 0.50450 0.50000 0.30266 1.00000
  Al1 Al 0.83495 0.49999 0.88902 1.00000
  Al2 Al 0.16505 0.50001 0.11098 1.00000
  Al3 Al 0.66506 0.99999 0.61092 1.00000
  Al4 Al 0.33494 0.00001 0.38908 1.00000
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