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Mg3Zr(NbN2)4

Alexandria ALEX

Alex-ID: agm044450286 · Space group: R-3m (#166)

Basic Information

Formula
Mg3Zr(NbN2)4
Alex-ID
agm044450286
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.42
ų
Cell a
6.3468
Å
Cell b
6.3468
Å
Cell c
6.3468
Å
α angle
58.46
°
β angle
58.46
°
γ angle
58.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Zr(NbN2)4
Mg
3.00 · 18.8%
Zr
1.00 · 6.3%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.2796
eV/atom
Corrected total energy
-137.7039
eV
Raw total energy
-137.7039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
6.3724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

MgZr3N4 Mg2NbN3 NbN

Computed at

2024-08-15 00:34:50.673328

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: agm044450286).

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 agm044450286
data_agm044450286
_cell_length_a     6.34680
_cell_length_b     6.34680
_cell_length_c     6.34680
_cell_angle_alpha  58.46211
_cell_angle_beta   58.46211
_cell_angle_gamma  58.46211
_cell_volume       174.41819
_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
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75531 0.24755 0.24755 1.00000
  N2 N 0.24755 0.75531 0.24755 1.00000
  N3 N 0.25175 0.25175 0.25175 1.00000
  N4 N 0.24755 0.24755 0.75531 1.00000
  N5 N 0.75245 0.75245 0.24469 1.00000
  N6 N 0.74825 0.74825 0.74825 1.00000
  N7 N 0.75245 0.24469 0.75245 1.00000
  N8 N 0.24469 0.75245 0.75245 1.00000
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