Ca7CoN6
Alexandria ALEXAlex-ID: agm003273689 · Space group: Pbcn (#60)
Basic Information
Formula
Ca7CoN6
Alex-ID
agm003273689
Elements
3
Sites
56
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
875.68
ų
Cell a
6.2441
Å
Cell b
10.8509
Å
Cell c
12.9245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca7CoN6
Ca
28.00 · 50.0%
Co
4.00 · 7.1%
N
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0656
eV/atom
Formation energy
-0.8092
eV/atom
Corrected total energy
-320.7253
eV
Raw total energy
-320.7253
eV
Electronic Structure
Indirect band gap
0.0157
eV
Direct band gap
0.0371
eV
DOS at Fermi level
14.3558
Total magnetisation
4.0503
μB
Additional Information
Prototype ID
AB6C7_3_spg60
Decomposition
Ca8Co3N8 Ca3N2 CaN2
Computed at
2022-05-04 18:06:15.057231
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: agm003273689).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003273689
data_agm003273689
_cell_length_a 6.24407
_cell_length_b 10.85094
_cell_length_c 12.92446
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 875.68367
_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
Ca1 Ca 0.26994 0.96050 0.02271 1.00000
Ca2 Ca 0.23006 0.53950 0.52271 1.00000
Ca3 Ca 0.23006 0.46050 0.97729 1.00000
Ca4 Ca 0.26994 0.03950 0.47729 1.00000
Ca5 Ca 0.73006 0.03950 0.97729 1.00000
Ca6 Ca 0.76994 0.46050 0.47729 1.00000
Ca7 Ca 0.76994 0.53950 0.02271 1.00000
Ca8 Ca 0.73006 0.96050 0.52271 1.00000
Ca9 Ca 0.14060 0.77369 0.37401 1.00000
Ca10 Ca 0.35940 0.72631 0.87401 1.00000
Ca11 Ca 0.35940 0.27369 0.62599 1.00000
Ca12 Ca 0.14060 0.22631 0.12599 1.00000
Ca13 Ca 0.85940 0.22631 0.62599 1.00000
Ca14 Ca 0.64060 0.27369 0.12599 1.00000
Ca15 Ca 0.64060 0.72631 0.37401 1.00000
Ca16 Ca 0.85940 0.77369 0.87401 1.00000
Ca17 Ca 0.38871 0.70246 0.12359 1.00000
Ca18 Ca 0.11129 0.79754 0.62359 1.00000
Ca19 Ca 0.11129 0.20246 0.87641 1.00000
Ca20 Ca 0.38871 0.29754 0.37641 1.00000
Ca21 Ca 0.61129 0.29754 0.87641 1.00000
Ca22 Ca 0.88871 0.20246 0.37641 1.00000
Ca23 Ca 0.88871 0.79754 0.12359 1.00000
Ca24 Ca 0.61129 0.70246 0.62359 1.00000
Ca25 Ca 0.55448 0.00000 0.25000 1.00000
Ca26 Ca 0.94552 0.50000 0.75000 1.00000
Ca27 Ca 0.44552 0.00000 0.75000 1.00000
Ca28 Ca 0.05448 0.50000 0.25000 1.00000
Co1 Co 0.06501 0.00000 0.25000 1.00000
Co2 Co 0.43499 0.50000 0.75000 1.00000
Co3 Co 0.93499 0.00000 0.75000 1.00000
Co4 Co 0.56501 0.50000 0.25000 1.00000
N1 N 0.24307 0.87225 0.20859 1.00000
N2 N 0.25693 0.62775 0.70859 1.00000
N3 N 0.25693 0.37225 0.79141 1.00000
N4 N 0.24307 0.12775 0.29141 1.00000
N5 N 0.75693 0.12775 0.79141 1.00000
N6 N 0.74307 0.37225 0.29141 1.00000
N7 N 0.74307 0.62775 0.20859 1.00000
N8 N 0.75693 0.87225 0.70859 1.00000
N9 N 0.40624 0.83318 0.49751 1.00000
N10 N 0.09376 0.66682 0.99751 1.00000
N11 N 0.09376 0.33318 0.50249 1.00000
N12 N 0.40624 0.16682 0.00249 1.00000
N13 N 0.59376 0.16682 0.50249 1.00000
N14 N 0.90624 0.33318 0.00249 1.00000
N15 N 0.90624 0.66682 0.49751 1.00000
N16 N 0.59376 0.83318 0.99751 1.00000
N17 N 0.38485 0.55111 0.35350 1.00000
N18 N 0.11515 0.94889 0.85350 1.00000
N19 N 0.11515 0.05111 0.64650 1.00000
N20 N 0.38485 0.44889 0.14650 1.00000
N21 N 0.61515 0.44889 0.64650 1.00000
N22 N 0.88485 0.05111 0.14650 1.00000
N23 N 0.88485 0.94889 0.35350 1.00000
N24 N 0.61515 0.55111 0.85350 1.00000
