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MgNp(NbN2)2

Alexandria ALEX

Alex-ID: agm034311214 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
MgNp(NbN2)2
Alex-ID
agm034311214
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
92.33
ų
Cell a
3.1773
Å
Cell b
5.5034
Å
Cell c
5.5553
Å
α angle
71.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNp(NbN2)2
Mg
1.00 · 12.5%
Np
1.00 · 12.5%
Nb
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-1.2645
eV/atom
Corrected total energy
-76.6011
eV
Raw total energy
-76.6011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
6.9886
Total magnetisation
2.0373
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

NpNbN2 Mg2Np(NbN2)3

Computed at

2024-10-14 21:16:24.377859

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: agm034311214).

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 agm034311214
data_agm034311214
_cell_length_a     3.17735
_cell_length_b     5.50343
_cell_length_c     5.55534
_cell_angle_alpha  71.89378
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.33220
_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 0.00000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.50000 0.74508 0.74787 1.00000
  N2 N 0.50000 0.25492 0.25213 1.00000
  N3 N 0.00000 0.73335 0.25699 1.00000
  N4 N 0.00000 0.26665 0.74301 1.00000
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