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Np2MnNi2

Alexandria ALEX

Alex-ID: agm002345552 · Space group: C2/m (#12)

Basic Information

Formula
Np2MnNi2
Alex-ID
agm002345552
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.00
ų
Cell a
4.4815
Å
Cell b
4.3815
Å
Cell c
5.0556
Å
α angle
61.51
°
β angle
63.35
°
γ angle
58.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2MnNi2
Np
2.00 · 40.0%
Ni
2.00 · 40.0%
Mn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-46.5415
eV
Raw total energy
-46.5415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.6243
Total magnetisation
0.6882
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Mn NpNi

Computed at

2019-02-01 17:41:44

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: agm002345552).

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 agm002345552
data_agm002345552
_cell_length_a     4.48151
_cell_length_b     4.38150
_cell_length_c     5.05562
_cell_angle_alpha  61.51190
_cell_angle_beta   63.34872
_cell_angle_gamma  58.95586
_cell_volume       71.99785
_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 0.81403 0.79887 0.56956 1.00000
  Np2 Np 0.18597 0.20113 0.43044 1.00000
  Ni1 Ni 0.40862 0.37431 0.80375 1.00000
  Ni2 Ni 0.59138 0.62569 0.19625 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
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