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NdMg2(NbN2)3

Alexandria ALEX

Alex-ID: agm050565366 · Space group: C2/m (#12)

Basic Information

Formula
NdMg2(NbN2)3
Alex-ID
agm050565366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.09
ų
Cell a
5.5147
Å
Cell b
5.5147
Å
Cell c
5.7031
Å
α angle
80.85
°
β angle
80.85
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg2(NbN2)3
Nd
1.00 · 8.3%
Mg
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-1.1961
eV/atom
Corrected total energy
-100.2393
eV
Raw total energy
-100.2393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.2328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

Mg2NbN3 NdNbN2 NbN

Computed at

2024-10-15 00:55:49.008662

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: agm050565366).

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 agm050565366
data_agm050565366
_cell_length_a     5.51471
_cell_length_b     5.51471
_cell_length_c     5.70309
_cell_angle_alpha  80.85449
_cell_angle_beta   80.85449
_cell_angle_gamma  120.19440
_cell_volume       142.08743
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.66497 0.33503 0.50000 1.00000
  Mg2 Mg 0.33503 0.66497 0.50000 1.00000
  Nb1 Nb 0.82206 0.17794 0.00000 1.00000
  Nb2 Nb 0.17794 0.82206 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  N1 N 0.56029 0.91719 0.76332 1.00000
  N2 N 0.73675 0.73675 0.22875 1.00000
  N3 N 0.43971 0.08281 0.23668 1.00000
  N4 N 0.91719 0.56029 0.76332 1.00000
  N5 N 0.26325 0.26325 0.77125 1.00000
  N6 N 0.08281 0.43971 0.23668 1.00000
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