Navigation

HEAS Data Platform · Materials Science Database

SrCe2(CrN2)3

Alexandria ALEX

Alex-ID: agm044516366 · Space group: C2/m (#12)

Basic Information

Formula
SrCe2(CrN2)3
Alex-ID
agm044516366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.41
ų
Cell a
5.7107
Å
Cell b
5.7107
Å
Cell c
5.5214
Å
α angle
80.06
°
β angle
80.06
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe2(CrN2)3
Sr
1.00 · 8.3%
Ce
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2636
eV/atom
Formation energy
-0.9273
eV/atom
Corrected total energy
-101.2700
eV
Raw total energy
-101.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
3.6761
Total magnetisation
8.0537
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

SrCrN2 Ce2CrN3 Ce3(CrN3)2 Ce3Cr10N11

Computed at

2024-10-22 13:55:51.316051

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: agm044516366).

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 agm044516366
data_agm044516366
_cell_length_a     5.71074
_cell_length_b     5.71074
_cell_length_c     5.52142
_cell_angle_alpha  80.05723
_cell_angle_beta   80.05723
_cell_angle_gamma  119.96804
_cell_volume       146.40644
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.66595 0.33405 0.00000 1.00000
  Ce2 Ce 0.33405 0.66595 0.00000 1.00000
  Cr1 Cr 0.83182 0.16818 0.50000 1.00000
  Cr2 Cr 0.16818 0.83182 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.55441 0.90141 0.29603 1.00000
  N2 N 0.75426 0.75426 0.69887 1.00000
  N3 N 0.44559 0.09859 0.70397 1.00000
  N4 N 0.90141 0.55441 0.29603 1.00000
  N5 N 0.24574 0.24574 0.30113 1.00000
  N6 N 0.09859 0.44559 0.70397 1.00000
Get direct link