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MgNp2NbN4

Alexandria ALEX

Alex-ID: agm014149164 · Space group: Imma (#74)

Basic Information

Formula
MgNp2NbN4
Alex-ID
agm014149164
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
199.76
ų
Cell a
6.5659
Å
Cell b
6.5659
Å
Cell c
6.5659
Å
α angle
119.75
°
β angle
120.50
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNp2NbN4
Mg
2.00 · 12.5%
Np
4.00 · 25.0%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-1.2217
eV/atom
Corrected total energy
-158.2579
eV
Raw total energy
-158.2579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
22.5455
Total magnetisation
-11.0406
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Np5NbN6 Mg2Np(NbN2)3 Mg3NpN4

Computed at

2024-06-27 08:25:48.583609

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: agm014149164).

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 agm014149164
data_agm014149164
_cell_length_a     6.56586
_cell_length_b     6.56586
_cell_length_c     6.56586
_cell_angle_alpha  119.74525
_cell_angle_beta   120.50498
_cell_angle_gamma  89.78469
_cell_volume       199.76064
_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 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  Np4 Np 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  N1 N 0.73817 0.24408 0.49409 1.00000
  N2 N 0.24999 0.24408 0.00591 1.00000
  N3 N 0.75001 0.75592 0.99409 1.00000
  N4 N 0.26183 0.75592 0.50591 1.00000
  N5 N 0.25637 0.76859 0.01222 1.00000
  N6 N 0.25637 0.24415 0.48778 1.00000
  N7 N 0.74363 0.75585 0.51222 1.00000
  N8 N 0.74363 0.23141 0.98778 1.00000
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