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Sr3Co3N5

Alexandria ALEX

Alex-ID: agm005218293 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr3Co3N5
Alex-ID
agm005218293
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
309.37
ų
Cell a
5.6115
Å
Cell b
7.4990
Å
Cell c
8.4213
Å
α angle
110.56
°
β angle
103.89
°
γ angle
99.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Co3N5
Sr
6.00 · 27.3%
Co
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-0.4699
eV/atom
Corrected total energy
-142.7426
eV
Raw total energy
-142.7426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
14.1144
Total magnetisation
2.7733
μB

Additional Information

Prototype ID

A3B3C5_2_spg2

Decomposition

SrCoN3 SrCoN

Computed at

2023-05-09 02:52:14.291013

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: agm005218293).

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 agm005218293
data_agm005218293
_cell_length_a     5.61153
_cell_length_b     7.49898
_cell_length_c     8.42129
_cell_angle_alpha  110.55865
_cell_angle_beta   103.88700
_cell_angle_gamma  99.71869
_cell_volume       309.36812
_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 0.77124 0.42728 0.59685 1.00000
  Sr2 Sr 0.22876 0.57272 0.40315 1.00000
  Sr3 Sr 0.66774 0.85533 0.88628 1.00000
  Sr4 Sr 0.33226 0.14467 0.11372 1.00000
  Sr5 Sr 0.70049 0.68588 0.22929 1.00000
  Sr6 Sr 0.29951 0.31412 0.77071 1.00000
  Co1 Co 0.90652 0.32487 0.98653 1.00000
  Co2 Co 0.09348 0.67513 0.01347 1.00000
  Co3 Co 0.67539 0.97658 0.58813 1.00000
  Co4 Co 0.32461 0.02342 0.41187 1.00000
  Co5 Co 0.08319 0.87656 0.69693 1.00000
  Co6 Co 0.91681 0.12344 0.30307 1.00000
  N1 N 0.93307 0.09805 0.80870 1.00000
  N2 N 0.06693 0.90195 0.19130 1.00000
  N3 N 0.73326 0.72782 0.55380 1.00000
  N4 N 0.26674 0.27218 0.44620 1.00000
  N5 N 0.75695 0.50603 0.91189 1.00000
  N6 N 0.24305 0.49397 0.08811 1.00000
  N7 N 0.33570 0.95211 0.60449 1.00000
  N8 N 0.66430 0.04789 0.39551 1.00000
  N9 N 0.18048 0.74944 0.84452 1.00000
  N10 N 0.81952 0.25056 0.15548 1.00000
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