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V3Cr(InN2)4

Alexandria ALEX

Alex-ID: agm043898693 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
V3Cr(InN2)4
Alex-ID
agm043898693
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.81
ų
Cell a
6.3757
Å
Cell b
6.3757
Å
Cell c
6.3757
Å
α angle
59.17
°
β angle
59.17
°
γ angle
59.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Cr(InN2)4
V
3.00 · 18.8%
Cr
1.00 · 6.3%
In
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4451
eV/atom
Formation energy
-0.2003
eV/atom
Corrected total energy
-114.8830
eV
Raw total energy
-114.8830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.0832
Total magnetisation
9.0030
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CrN2 VN In InN

Computed at

2024-08-08 03:13:25.551410

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: agm043898693).

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 agm043898693
data_agm043898693
_cell_length_a     6.37569
_cell_length_b     6.37569
_cell_length_c     6.37569
_cell_angle_alpha  59.17311
_cell_angle_beta   59.17311
_cell_angle_gamma  59.17311
_cell_volume       179.80685
_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
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.00000 0.00000 0.50000 1.00000
  N1 N 0.75985 0.75985 0.25739 1.00000
  N2 N 0.25739 0.75985 0.75985 1.00000
  N3 N 0.74121 0.74121 0.74121 1.00000
  N4 N 0.75985 0.25739 0.75985 1.00000
  N5 N 0.24015 0.74261 0.24015 1.00000
  N6 N 0.25879 0.25879 0.25879 1.00000
  N7 N 0.74261 0.24015 0.24015 1.00000
  N8 N 0.24015 0.24015 0.74261 1.00000
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