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MnCr3(BiN2)4

Alexandria ALEX

Alex-ID: agm044682345 · Space group: R-3m (#166)

Basic Information

Formula
MnCr3(BiN2)4
Alex-ID
agm044682345
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.93
ų
Cell a
7.1484
Å
Cell b
7.1484
Å
Cell c
7.1484
Å
α angle
51.23
°
β angle
51.23
°
γ angle
51.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr3(BiN2)4
Mn
1.00 · 6.3%
Cr
3.00 · 18.8%
Bi
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6327
eV/atom
Formation energy
0.2348
eV/atom
Corrected total energy
-113.4262
eV
Raw total energy
-113.4262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7399
Total magnetisation
7.8211
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

CrN2 MnN Bi BiN

Computed at

2024-10-15 06:23:25.357148

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: agm044682345).

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 agm044682345
data_agm044682345
_cell_length_a     7.14843
_cell_length_b     7.14843
_cell_length_c     7.14843
_cell_angle_alpha  51.23075
_cell_angle_beta   51.23075
_cell_angle_gamma  51.23075
_cell_volume       204.93146
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.50000 1.00000
  Bi4 Bi 0.00000 0.50000 0.50000 1.00000
  N1 N 0.77922 0.27894 0.27894 1.00000
  N2 N 0.27894 0.77922 0.27894 1.00000
  N3 N 0.21985 0.21985 0.21985 1.00000
  N4 N 0.27894 0.27894 0.77922 1.00000
  N5 N 0.72106 0.72106 0.22078 1.00000
  N6 N 0.78015 0.78015 0.78015 1.00000
  N7 N 0.72106 0.22078 0.72106 1.00000
  N8 N 0.22078 0.72106 0.72106 1.00000
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