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Mg3Nb(CrN3)2

Alexandria ALEX

Alex-ID: agm035402269 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Nb(CrN3)2
Alex-ID
agm035402269
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.99
ų
Cell a
6.8165
Å
Cell b
6.8165
Å
Cell c
6.0910
Å
α angle
75.46
°
β angle
75.46
°
γ angle
25.79
°

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
0.0624
eV/atom
Formation energy
-0.9524
eV/atom
Corrected total energy
-93.2441
eV
Raw total energy
-93.2441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0572
eV
DOS at Fermi level
4.8118
Total magnetisation
4.7731
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

MgCrN2 Mg2NbN3 CrN

Computed at

2024-08-08 02:08:42.779469

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: agm035402269).

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 agm035402269
data_agm035402269
_cell_length_a     6.81648
_cell_length_b     6.81648
_cell_length_c     6.09100
_cell_angle_alpha  75.46434
_cell_angle_beta   75.46434
_cell_angle_gamma  25.79240
_cell_volume       118.99118
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.83022 0.83022 0.33073 1.00000
  Mg3 Mg 0.16978 0.16978 0.66927 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.82742 0.82742 0.84147 1.00000
  Cr2 Cr 0.17258 0.17258 0.15853 1.00000
  N1 N 0.33548 0.33548 0.59608 1.00000
  N2 N 0.67295 0.67295 0.93212 1.00000
  N3 N 0.66452 0.66452 0.40392 1.00000
  N4 N 0.00279 0.00279 0.25340 1.00000
  N5 N 0.99721 0.99721 0.74660 1.00000
  N6 N 0.32705 0.32705 0.06788 1.00000
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