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CoH12CN5O6

Alexandria ALEX

Alex-ID: agm005282660 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CoH12CN5O6
Alex-ID
agm005282660
Elements
5
Sites
100
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
985.71
ų
Cell a
6.8880
Å
Cell b
7.7104
Å
Cell c
18.6338
Å
α angle
84.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH12CN5O6
Co
4.00 · 4.0%
H
48.00 · 48.0%
C
4.00 · 4.0%
N
20.00 · 20.0%
O
24.00 · 24.0%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.9214
eV/atom
Corrected total energy
-591.0796
eV
Raw total energy
-566.7286
eV

Electronic Structure

Indirect band gap
3.2669
eV
Direct band gap
3.2919
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5788
μB

Additional Information

Prototype ID

ABC5D6E12_0_spg14

Decomposition

CoN H5CNO3 H6C(NO)2 H2O N2

Computed at

2023-06-10 13:46:19.125951

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: agm005282660).

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 agm005282660
data_agm005282660
_cell_length_a     6.88802
_cell_length_b     7.71037
_cell_length_c     18.63375
_cell_angle_alpha  84.90501
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       985.71372
_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
  Co1 Co 0.37745 0.25700 0.41301 1.00000
  Co2 Co 0.87745 0.74300 0.08699 1.00000
  Co3 Co 0.62255 0.74300 0.58699 1.00000
  Co4 Co 0.12255 0.25700 0.91301 1.00000
  H1 H 0.53000 0.35630 0.29456 1.00000
  H2 H 0.03000 0.64370 0.20544 1.00000
  H3 H 0.47000 0.64370 0.70544 1.00000
  H4 H 0.97000 0.35630 0.79456 1.00000
  H5 H 0.34815 0.22222 0.27829 1.00000
  H6 H 0.84815 0.77778 0.22171 1.00000
  H7 H 0.65185 0.77778 0.72171 1.00000
  H8 H 0.15185 0.22222 0.77829 1.00000
  H9 H 0.55490 0.13941 0.31014 1.00000
  H10 H 0.05490 0.86059 0.18986 1.00000
  H11 H 0.44510 0.86059 0.68986 1.00000
  H12 H 0.94510 0.13941 0.81014 1.00000
  H13 H 0.25356 0.55844 0.37483 1.00000
  H14 H 0.75356 0.44156 0.12517 1.00000
  H15 H 0.74644 0.44156 0.62517 1.00000
  H16 H 0.24644 0.55844 0.87483 1.00000
  H17 H 0.07551 0.44064 0.41833 1.00000
  H18 H 0.57551 0.55936 0.08167 1.00000
  H19 H 0.92449 0.55936 0.58167 1.00000
  H20 H 0.42449 0.44064 0.91833 1.00000
  H21 H 0.12464 0.41471 0.33328 1.00000
  H22 H 0.62464 0.58529 0.16672 1.00000
  H23 H 0.87536 0.58529 0.66672 1.00000
  H24 H 0.37536 0.41471 0.83328 1.00000
  H25 H 0.05078 0.11601 0.42503 1.00000
  H26 H 0.55078 0.88399 0.07497 1.00000
  H27 H 0.94922 0.88399 0.57497 1.00000
  H28 H 0.44922 0.11601 0.92503 1.00000
  H29 H 0.22074 0.96274 0.43715 1.00000
  H30 H 0.72074 0.03726 0.06285 1.00000
  H31 H 0.77926 0.03726 0.56285 1.00000
  H32 H 0.27926 0.96274 0.93715 1.00000
  H33 H 0.16197 0.04011 0.35416 1.00000
  H34 H 0.66197 0.95989 0.14584 1.00000
  H35 H 0.83803 0.95989 0.64584 1.00000
  H36 H 0.33803 0.04011 0.85416 1.00000
  H37 H 0.14989 0.26474 0.51880 1.00000
  H38 H 0.64989 0.73526 0.98120 1.00000
  H39 H 0.85011 0.73526 0.48120 1.00000
  H40 H 0.35011 0.26474 0.01880 1.00000
  H41 H 0.35160 0.37153 0.53672 1.00000
  H42 H 0.85160 0.62847 0.96328 1.00000
  H43 H 0.64840 0.62847 0.46328 1.00000
  H44 H 0.14840 0.37153 0.03672 1.00000
  H45 H 0.34883 0.15096 0.54235 1.00000
  H46 H 0.84883 0.84904 0.95765 1.00000
  H47 H 0.65117 0.84904 0.45765 1.00000
  H48 H 0.15117 0.15096 0.04235 1.00000
  C1 C 0.70457 0.26683 0.44983 1.00000
  C2 C 0.20457 0.73317 0.05017 1.00000
  C3 C 0.29543 0.73317 0.55017 1.00000
  C4 C 0.79543 0.26683 0.94983 1.00000
  N1 N 0.46160 0.24268 0.31254 1.00000
  N2 N 0.96160 0.75732 0.18746 1.00000
  N3 N 0.53840 0.75732 0.68746 1.00000
  N4 N 0.03840 0.24268 0.81254 1.00000
  N5 N 0.18698 0.43845 0.38174 1.00000
  N6 N 0.68698 0.56155 0.11826 1.00000
  N7 N 0.81302 0.56155 0.61826 1.00000
  N8 N 0.31302 0.43845 0.88174 1.00000
  N9 N 0.18124 0.07301 0.40575 1.00000
  N10 N 0.68124 0.92699 0.09425 1.00000
  N11 N 0.81876 0.92699 0.59425 1.00000
  N12 N 0.31876 0.07301 0.90575 1.00000
  N13 N 0.29836 0.26300 0.51446 1.00000
  N14 N 0.79836 0.73700 0.98554 1.00000
  N15 N 0.70164 0.73700 0.48554 1.00000
  N16 N 0.20164 0.26300 0.01446 1.00000
  N17 N 0.99486 0.23312 0.21235 1.00000
  N18 N 0.49486 0.76688 0.28765 1.00000
  N19 N 0.00514 0.76688 0.78765 1.00000
  N20 N 0.50514 0.23312 0.71235 1.00000
  O1 O 0.59975 0.40520 0.42840 1.00000
  O2 O 0.09975 0.59480 0.07160 1.00000
  O3 O 0.40025 0.59480 0.57160 1.00000
  O4 O 0.90025 0.40520 0.92840 1.00000
  O5 O 0.60659 0.12149 0.44503 1.00000
  O6 O 0.10659 0.87851 0.05497 1.00000
  O7 O 0.39341 0.87851 0.55497 1.00000
  O8 O 0.89341 0.12149 0.94503 1.00000
  O9 O 0.87653 0.27239 0.47276 1.00000
  O10 O 0.37653 0.72761 0.02724 1.00000
  O11 O 0.12347 0.72761 0.52724 1.00000
  O12 O 0.62347 0.27239 0.97276 1.00000
  O13 O 0.97886 0.36691 0.24708 1.00000
  O14 O 0.47886 0.63309 0.25292 1.00000
  O15 O 0.02114 0.63309 0.75292 1.00000
  O16 O 0.52114 0.36691 0.74708 1.00000
  O17 O 0.11921 0.11608 0.23209 1.00000
  O18 O 0.61921 0.88392 0.26791 1.00000
  O19 O 0.88079 0.88392 0.76791 1.00000
  O20 O 0.38079 0.11608 0.73209 1.00000
  O21 O 0.88772 0.21557 0.15863 1.00000
  O22 O 0.38772 0.78443 0.34137 1.00000
  O23 O 0.11228 0.78443 0.84137 1.00000
  O24 O 0.61228 0.21557 0.65863 1.00000
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