Navigation

HEAS Data Platform · Materials Science Database

CrSnN2

Alexandria ALEX

Alex-ID: agm002102151 · Space group: R3m (#160)

Basic Information

Formula
CrSnN2
Alex-ID
agm002102151
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
163.22
ų
Cell a
3.2504
Å
Cell b
3.2504
Å
Cell c
17.8389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSnN2
Cr
3.00 · 25.0%
Sn
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2202
eV/atom
Formation energy
-0.2101
eV/atom
Corrected total energy
-91.1149
eV
Raw total energy
-91.1149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2585
eV
DOS at Fermi level
5.2915
Total magnetisation
4.5046
μB

Additional Information

Prototype ID

ABC2_4899_spg160

Decomposition

CrN2 Sn

Computed at

2021-11-11 21:12:51.015381

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: agm002102151).

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 agm002102151
data_agm002102151
_cell_length_a     3.25039
_cell_length_b     3.25039
_cell_length_c     17.83886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.21809
_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 0.00000 0.00000 0.35308 1.00000
  Cr2 Cr 0.33333 0.66667 0.01975 1.00000
  Cr3 Cr 0.66667 0.33333 0.68642 1.00000
  Sn1 Sn 0.00000 0.00000 0.51502 1.00000
  Sn2 Sn 0.33333 0.66667 0.18169 1.00000
  Sn3 Sn 0.66667 0.33333 0.84836 1.00000
  N1 N 0.00000 0.00000 0.24065 1.00000
  N2 N 0.33333 0.66667 0.90732 1.00000
  N3 N 0.66667 0.33333 0.57399 1.00000
  N4 N 0.00000 0.00000 0.69600 1.00000
  N5 N 0.33333 0.66667 0.36267 1.00000
  N6 N 0.66667 0.33333 0.02933 1.00000
Get direct link