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MgZrNbN3

Alexandria ALEX

Alex-ID: agm054516133 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MgZrNbN3
Alex-ID
agm054516133
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
136.65
ų
Cell a
3.1602
Å
Cell b
5.5699
Å
Cell c
7.7633
Å
α angle
90.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZrNbN3
Mg
2.00 · 16.7%
Zr
2.00 · 16.7%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-1.4123
eV/atom
Corrected total energy
-105.0879
eV
Raw total energy
-105.0879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
3.4282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_47_spg11

Decomposition

MgZr3N4 Mg2NbN3 NbN

Computed at

2024-10-14 19:20:36.342034

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: agm054516133).

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 agm054516133
data_agm054516133
_cell_length_a     3.16024
_cell_length_b     5.56986
_cell_length_c     7.76328
_cell_angle_alpha  90.20133
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.64904
_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 0.25000 0.75897 0.99464 1.00000
  Mg2 Mg 0.75000 0.24103 0.00536 1.00000
  Zr1 Zr 0.25000 0.41947 0.67669 1.00000
  Zr2 Zr 0.75000 0.58053 0.32331 1.00000
  Nb1 Nb 0.25000 0.07438 0.34586 1.00000
  Nb2 Nb 0.75000 0.92562 0.65414 1.00000
  N1 N 0.75000 0.59239 0.83028 1.00000
  N2 N 0.25000 0.40761 0.16972 1.00000
  N3 N 0.25000 0.07960 0.82606 1.00000
  N4 N 0.75000 0.92040 0.17394 1.00000
  N5 N 0.75000 0.25795 0.49992 1.00000
  N6 N 0.25000 0.74205 0.50008 1.00000
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