Navigation

HEAS Data Platform · Materials Science Database

Zn3Cr4InN8

Alexandria ALEX

Alex-ID: agm045129577 · Space group: R-3m (#166)

Basic Information

Formula
Zn3Cr4InN8
Alex-ID
agm045129577
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.97
ų
Cell a
6.1467
Å
Cell b
6.1467
Å
Cell c
6.1467
Å
α angle
58.60
°
β angle
58.60
°
γ angle
58.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Cr4InN8
Zn
3.00 · 18.8%
Cr
4.00 · 25.0%
In
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2825
eV/atom
Formation energy
-0.1669
eV/atom
Corrected total energy
-111.3878
eV
Raw total energy
-111.3878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
11.4912
Total magnetisation
8.9988
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CrN2 Zn3CrN4 CrN In

Computed at

2024-08-15 00:22:52.988253

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: agm045129577).

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 agm045129577
data_agm045129577
_cell_length_a     6.14673
_cell_length_b     6.14673
_cell_length_c     6.14673
_cell_angle_alpha  58.60172
_cell_angle_beta   58.60172
_cell_angle_gamma  58.60172
_cell_volume       158.96728
_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
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Cr4 Cr 0.50000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  N1 N 0.76232 0.76232 0.25610 1.00000
  N2 N 0.76232 0.25610 0.76232 1.00000
  N3 N 0.73931 0.73931 0.73931 1.00000
  N4 N 0.25610 0.76232 0.76232 1.00000
  N5 N 0.74390 0.23768 0.23768 1.00000
  N6 N 0.26069 0.26069 0.26069 1.00000
  N7 N 0.23768 0.74390 0.23768 1.00000
  N8 N 0.23768 0.23768 0.74390 1.00000
Get direct link