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Np2Mn2As2N

Alexandria ALEX

Alex-ID: agm026544992 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Np2Mn2As2N
Alex-ID
agm026544992
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.35
ų
Cell a
5.7466
Å
Cell b
5.7466
Å
Cell c
6.5749
Å
α angle
62.16
°
β angle
62.16
°
γ angle
37.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Mn2As2N
Np
2.00 · 28.6%
Mn
2.00 · 28.6%
As
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.6142
eV/atom
Corrected total energy
-65.7715
eV
Raw total energy
-65.7715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
15.0034
Total magnetisation
11.2420
μB

Additional Information

Prototype ID

AB2C2D2_259_spg12

Decomposition

NpMnAsN NpAs Mn

Computed at

2024-10-16 06:17:53.172032

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: agm026544992).

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 agm026544992
data_agm026544992
_cell_length_a     5.74662
_cell_length_b     5.74662
_cell_length_c     6.57495
_cell_angle_alpha  62.15987
_cell_angle_beta   62.15987
_cell_angle_gamma  37.24824
_cell_volume       114.35440
_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 0.54458 0.54458 0.21803 1.00000
  Np2 Np 0.45542 0.45542 0.78197 1.00000
  Mn1 Mn 0.19183 0.19183 0.42990 1.00000
  Mn2 Mn 0.80817 0.80817 0.57010 1.00000
  As1 As 0.17620 0.17620 0.81405 1.00000
  As2 As 0.82380 0.82380 0.18595 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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