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Cr2(BiN2)3

Alexandria ALEX

Alex-ID: agm040488664 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr2(BiN2)3
Alex-ID
agm040488664
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.08
ų
Cell a
10.3551
Å
Cell b
10.3551
Å
Cell c
10.3551
Å
α angle
158.57
°
β angle
158.57
°
γ angle
30.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2(BiN2)3
Cr
2.00 · 18.2%
Bi
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.6123
eV/atom
Formation energy
0.2508
eV/atom
Corrected total energy
-75.8462
eV
Raw total energy
-75.8462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5861
Total magnetisation
2.9710
μB

Additional Information

Prototype ID

A2B3C6_98_spg2

Decomposition

CrN2 BiN Bi

Computed at

2024-10-15 00:24:27.758123

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: agm040488664).

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 agm040488664
data_agm040488664
_cell_length_a     10.35509
_cell_length_b     10.35509
_cell_length_c     10.35509
_cell_angle_alpha  158.57372
_cell_angle_beta   158.57372
_cell_angle_gamma  30.48334
_cell_volume       148.07848
_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
  Cr1 Cr 0.39487 0.39487 0.00000 1.00000
  Cr2 Cr 0.60513 0.60513 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.82105 0.82105 0.00000 1.00000
  Bi3 Bi 0.17895 0.17895 0.00000 1.00000
  N1 N 0.08282 0.58282 0.50000 1.00000
  N2 N 0.58282 0.08282 0.50000 1.00000
  N3 N 0.91718 0.41718 0.50000 1.00000
  N4 N 0.41718 0.91718 0.50000 1.00000
  N5 N 0.69502 0.69502 0.00000 1.00000
  N6 N 0.30498 0.30498 0.00000 1.00000
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