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Mg3Nb(CrN3)2

Alexandria ALEX

Alex-ID: agm045647909 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Nb(CrN3)2
Alex-ID
agm045647909
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.59
ų
Cell a
5.2117
Å
Cell b
5.2117
Å
Cell c
5.3311
Å
α angle
80.67
°
β angle
80.67
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Nb(CrN3)2
Mg
3.00 · 25.0%
Nb
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.9627
eV/atom
Corrected total energy
-93.3673
eV
Raw total energy
-93.3673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
5.5377
Total magnetisation
4.8862
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

MgCrN2 Mg2NbN3 CrN

Computed at

2024-08-08 02:06:10.545940

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: agm045647909).

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 agm045647909
data_agm045647909
_cell_length_a     5.21173
_cell_length_b     5.21173
_cell_length_c     5.33110
_cell_angle_alpha  80.66835
_cell_angle_beta   80.66835
_cell_angle_gamma  120.02365
_cell_volume       118.59327
_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 0.83118 0.16882 0.50000 1.00000
  Mg2 Mg 0.16882 0.83118 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.66659 0.33341 0.00000 1.00000
  Cr2 Cr 0.33341 0.66659 0.00000 1.00000
  N1 N 0.58219 0.92295 0.23138 1.00000
  N2 N 0.73683 0.73683 0.76684 1.00000
  N3 N 0.41781 0.07705 0.76862 1.00000
  N4 N 0.92295 0.58219 0.23138 1.00000
  N5 N 0.26317 0.26317 0.23316 1.00000
  N6 N 0.07705 0.41781 0.76862 1.00000
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