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Sr3Cr3N5

Alexandria ALEX

Alex-ID: agm005253172 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr3Cr3N5
Alex-ID
agm005253172
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.25
ų
Cell a
5.6953
Å
Cell b
7.1841
Å
Cell c
8.6402
Å
α angle
107.98
°
β angle
103.18
°
γ angle
95.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cr3N5
Sr
6.00 · 27.3%
Cr
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.8603
eV/atom
Corrected total energy
-166.3280
eV
Raw total energy
-166.3280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
11.3721
Total magnetisation
0.6550
μB

Additional Information

Prototype ID

A3B3C5_2_spg2

Decomposition

Sr2CrN3 Cr2N Cr

Computed at

2023-05-09 03:16:44.135210

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: agm005253172).

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 agm005253172
data_agm005253172
_cell_length_a     5.69526
_cell_length_b     7.18408
_cell_length_c     8.64024
_cell_angle_alpha  107.97820
_cell_angle_beta   103.18376
_cell_angle_gamma  95.34094
_cell_volume       322.25275
_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 0.81556 0.42172 0.61239 1.00000
  Sr2 Sr 0.18444 0.57828 0.38761 1.00000
  Sr3 Sr 0.66113 0.86782 0.88139 1.00000
  Sr4 Sr 0.33887 0.13218 0.11861 1.00000
  Sr5 Sr 0.65235 0.67812 0.20913 1.00000
  Sr6 Sr 0.34765 0.32188 0.79087 1.00000
  Cr1 Cr 0.91357 0.32304 0.97300 1.00000
  Cr2 Cr 0.08643 0.67696 0.02700 1.00000
  Cr3 Cr 0.69225 0.96207 0.57245 1.00000
  Cr4 Cr 0.30775 0.03793 0.42755 1.00000
  Cr5 Cr 0.09846 0.88740 0.70015 1.00000
  Cr6 Cr 0.90154 0.11260 0.29985 1.00000
  N1 N 0.93070 0.11516 0.78327 1.00000
  N2 N 0.06930 0.88484 0.21673 1.00000
  N3 N 0.82228 0.72854 0.52119 1.00000
  N4 N 0.17772 0.27146 0.47881 1.00000
  N5 N 0.76850 0.53088 0.92200 1.00000
  N6 N 0.23150 0.46912 0.07800 1.00000
  N7 N 0.37490 0.93918 0.61717 1.00000
  N8 N 0.62510 0.06082 0.38283 1.00000
  N9 N 0.16576 0.78203 0.87031 1.00000
  N10 N 0.83424 0.21797 0.12969 1.00000
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