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Mn2Cr3InN6

Alexandria ALEX

Alex-ID: agm028926348 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cr3InN6
Alex-ID
agm028926348
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.01
ų
Cell a
6.7558
Å
Cell b
6.7558
Å
Cell c
6.0556
Å
α angle
77.16
°
β angle
77.16
°
γ angle
25.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr3InN6
Mn
2.00 · 16.7%
Cr
3.00 · 25.0%
In
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2659
eV/atom
Formation energy
-0.2734
eV/atom
Corrected total energy
-100.9740
eV
Raw total energy
-100.9740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.6783
Total magnetisation
13.9676
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CrN2 MnN CrN In

Computed at

2024-08-08 02:03:12.112810

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: agm028926348).

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 agm028926348
data_agm028926348
_cell_length_a     6.75582
_cell_length_b     6.75582
_cell_length_c     6.05565
_cell_angle_alpha  77.15625
_cell_angle_beta   77.15625
_cell_angle_gamma  25.77220
_cell_volume       117.00504
_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
  Mn1 Mn 0.82733 0.82733 0.84705 1.00000
  Mn2 Mn 0.17267 0.17267 0.15295 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.82541 0.82541 0.32574 1.00000
  Cr3 Cr 0.17459 0.17459 0.67426 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  N1 N 0.32552 0.32552 0.59373 1.00000
  N2 N 0.66450 0.66450 0.90739 1.00000
  N3 N 0.67448 0.67448 0.40627 1.00000
  N4 N 0.00597 0.00597 0.22569 1.00000
  N5 N 0.99403 0.99403 0.77431 1.00000
  N6 N 0.33550 0.33550 0.09261 1.00000
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