Navigation

HEAS Data Platform · Materials Science Database

SrCrN2

Alexandria ALEX

Alex-ID: agm005228982 · Space group: P2_1/c (#14)

Basic Information

Formula
SrCrN2
Alex-ID
agm005228982
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
241.29
ų
Cell a
7.4040
Å
Cell b
5.8999
Å
Cell c
6.0121
Å
α angle
66.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCrN2
Sr
4.00 · 25.0%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0081
eV/atom
Corrected total energy
-125.0015
eV
Raw total energy
-125.0015
eV

Electronic Structure

Indirect band gap
0.0169
eV
Direct band gap
0.0389
eV
DOS at Fermi level
4.3948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_55_spg64

Decomposition

SrCrN2

Computed at

2023-05-07 07:45:19.349089

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: agm005228982).

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 agm005228982
data_agm005228982
_cell_length_a     7.40396
_cell_length_b     5.89985
_cell_length_c     6.01210
_cell_angle_alpha  66.74602
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.28783
_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
  Sr1 Sr 0.06584 0.31389 0.32584 1.00000
  Sr2 Sr 0.56584 0.18611 0.67416 1.00000
  Sr3 Sr 0.93416 0.68611 0.67416 1.00000
  Sr4 Sr 0.43416 0.81389 0.32584 1.00000
  Cr1 Cr 0.63639 0.42347 0.11021 1.00000
  Cr2 Cr 0.13639 0.07653 0.88979 1.00000
  Cr3 Cr 0.36361 0.57653 0.88979 1.00000
  Cr4 Cr 0.86361 0.92347 0.11021 1.00000
  N1 N 0.09615 0.93051 0.22243 1.00000
  N2 N 0.59615 0.56949 0.77757 1.00000
  N3 N 0.90385 0.06949 0.77757 1.00000
  N4 N 0.40385 0.43051 0.22243 1.00000
  N5 N 0.71862 0.11478 0.20165 1.00000
  N6 N 0.21862 0.38522 0.79835 1.00000
  N7 N 0.28138 0.88522 0.79835 1.00000
  N8 N 0.78138 0.61478 0.20165 1.00000
Get direct link