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NpPa2MnN5

Alexandria ALEX

Alex-ID: agm005147116 · Space group: P4/mbm (#127)

Basic Information

Formula
NpPa2MnN5
Alex-ID
agm005147116
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
237.69
ų
Cell a
5.5733
Å
Cell b
6.5305
Å
Cell c
6.5305
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPa2MnN5
Np
2.00 · 11.1%
Pa
4.00 · 22.2%
Mn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2887
eV/atom
Formation energy
-1.3220
eV/atom
Corrected total energy
-185.5363
eV
Raw total energy
-185.5363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.8417
Total magnetisation
13.1122
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Np(PaN2)6 Np2MnN3 Mn

Computed at

2023-01-16 19:54:56.475321

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: agm005147116).

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 agm005147116
data_agm005147116
_cell_length_a     5.57327
_cell_length_b     6.53053
_cell_length_c     6.53053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.68783
_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 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.67003 0.17003 1.00000
  Pa2 Pa 0.50000 0.17003 0.32997 1.00000
  Pa3 Pa 0.50000 0.82997 0.67003 1.00000
  Pa4 Pa 0.50000 0.32997 0.82997 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.23524 0.15035 0.65035 1.00000
  N4 N 0.23524 0.84965 0.34965 1.00000
  N5 N 0.23524 0.34965 0.15035 1.00000
  N6 N 0.23524 0.65035 0.84965 1.00000
  N7 N 0.76476 0.15035 0.65035 1.00000
  N8 N 0.76476 0.65035 0.84965 1.00000
  N9 N 0.76476 0.84965 0.34965 1.00000
  N10 N 0.76476 0.34965 0.15035 1.00000
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