Sr5(CoN2)2
Alexandria ALEXAlex-ID: agm005257258 · Space group: P4/ncc (#130)
Basic Information
Formula
Sr5(CoN2)2
Alex-ID
agm005257258
Elements
3
Sites
44
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
938.13
ų
Cell a
8.6978
Å
Cell b
8.6978
Å
Cell c
12.4006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr5(CoN2)2
Sr
20.00 · 45.5%
Co
8.00 · 18.2%
N
16.00 · 36.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6566
eV/atom
Corrected total energy
-246.9116
eV
Raw total energy
-246.9116
eV
Electronic Structure
Indirect band gap
0.1737
eV
Direct band gap
0.1963
eV
DOS at Fermi level
16.0488
Total magnetisation
15.8773
μB
Additional Information
Prototype ID
A2B4C5_9_spg130
Decomposition
Sr5(CoN2)2
Computed at
2024-10-06 06:55:19
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: agm005257258).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005257258
data_agm005257258
_cell_length_a 8.69783
_cell_length_b 8.69783
_cell_length_c 12.40055
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 938.12975
_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 0.75000 0.75000 0.34381 1.00000
Sr2 Sr 0.75000 0.75000 0.84381 1.00000
Sr3 Sr 0.25000 0.25000 0.65619 1.00000
Sr4 Sr 0.25000 0.25000 0.15619 1.00000
Sr5 Sr 0.13282 0.57551 0.40028 1.00000
Sr6 Sr 0.36718 0.57551 0.90028 1.00000
Sr7 Sr 0.13282 0.92449 0.90028 1.00000
Sr8 Sr 0.36718 0.92449 0.40028 1.00000
Sr9 Sr 0.57551 0.13282 0.90028 1.00000
Sr10 Sr 0.92449 0.13282 0.40028 1.00000
Sr11 Sr 0.57551 0.36718 0.40028 1.00000
Sr12 Sr 0.92449 0.36718 0.90028 1.00000
Sr13 Sr 0.86718 0.42449 0.59972 1.00000
Sr14 Sr 0.63282 0.42449 0.09972 1.00000
Sr15 Sr 0.86718 0.07551 0.09972 1.00000
Sr16 Sr 0.63282 0.07551 0.59972 1.00000
Sr17 Sr 0.42449 0.86718 0.09972 1.00000
Sr18 Sr 0.07551 0.86718 0.59972 1.00000
Sr19 Sr 0.42449 0.63282 0.59972 1.00000
Sr20 Sr 0.07551 0.63282 0.09972 1.00000
Co1 Co 0.09145 0.90855 0.25000 1.00000
Co2 Co 0.40855 0.90855 0.75000 1.00000
Co3 Co 0.09145 0.59145 0.75000 1.00000
Co4 Co 0.40855 0.59145 0.25000 1.00000
Co5 Co 0.90855 0.09145 0.75000 1.00000
Co6 Co 0.59145 0.09145 0.25000 1.00000
Co7 Co 0.90855 0.40855 0.25000 1.00000
Co8 Co 0.59145 0.40855 0.75000 1.00000
N1 N 0.64218 0.04866 0.38717 1.00000
N2 N 0.85782 0.04866 0.88717 1.00000
N3 N 0.64218 0.45134 0.88717 1.00000
N4 N 0.85782 0.45134 0.38717 1.00000
N5 N 0.04866 0.64218 0.88717 1.00000
N6 N 0.45134 0.64218 0.38717 1.00000
N7 N 0.04866 0.85782 0.38717 1.00000
N8 N 0.45134 0.85782 0.88717 1.00000
N9 N 0.35782 0.95134 0.61283 1.00000
N10 N 0.14218 0.95134 0.11283 1.00000
N11 N 0.35782 0.54866 0.11283 1.00000
N12 N 0.14218 0.54866 0.61283 1.00000
N13 N 0.95134 0.35782 0.11283 1.00000
N14 N 0.54866 0.35782 0.61283 1.00000
N15 N 0.95134 0.14218 0.61283 1.00000
N16 N 0.54866 0.14218 0.11283 1.00000
