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Mn3(CrN2)4

Alexandria ALEX

Alex-ID: agm056595484 · Space group: R-3m (#166)

Basic Information

Formula
Mn3(CrN2)4
Alex-ID
agm056595484
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.60
ų
Cell a
5.7557
Å
Cell b
5.7557
Å
Cell c
5.7557
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(CrN2)4
Mn
3.00 · 20.0%
Cr
4.00 · 26.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
-0.4397
eV/atom
Corrected total energy
-136.2174
eV
Raw total energy
-136.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4519
Total magnetisation
12.5134
μB

Additional Information

Prototype ID

A3B4C8_160_spg166

Decomposition

CrN2 CrN MnN

Computed at

2024-08-08 02:45:53.549181

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: agm056595484).

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 agm056595484
data_agm056595484
_cell_length_a     5.75567
_cell_length_b     5.75567
_cell_length_c     5.75567
_cell_angle_alpha  59.92567
_cell_angle_beta   59.92567
_cell_angle_gamma  59.92567
_cell_volume       134.59854
_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 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.74878 0.74878 0.74878 1.00000
  N2 N 0.25122 0.25122 0.25122 1.00000
  N3 N 0.75491 0.24522 0.24522 1.00000
  N4 N 0.24509 0.75478 0.75478 1.00000
  N5 N 0.24522 0.75491 0.24522 1.00000
  N6 N 0.75478 0.24509 0.75478 1.00000
  N7 N 0.24522 0.24522 0.75491 1.00000
  N8 N 0.75478 0.75478 0.24509 1.00000
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