CoH10C4(NO2)4

Alexandria ALEX

Alex-ID: agm005265530 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula

CoH10C4(NO2)4

Alex-ID

agm005265530

Elements

Sites

108

Space group

Pna2_1 (#33)

Crystal system

orthorhombic

Volume

1,036.15

Å³

Cell a

8.3479

Cell b

10.0221

Cell c

12.3846

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CoH10C4(NO2)4

4.00 · 3.7%

40.00 · 37.0%

16.00 · 14.8%

32.00 · 29.6%

Energy & Stability

Energy above hull

0.1347

eV/atom

Formation energy

-1.0170

eV/atom

Corrected total energy

-701.4016

Raw total energy

-671.4323

Electronic Structure

Indirect band gap

2.8632

Direct band gap

2.8781

DOS at Fermi level

0.0000

Total magnetisation

11.6718

μB

Additional Information

Prototype ID

AB4C4D8E10_0_spg33

Decomposition

CoCO3 H5CNO3 H6C(NO)2 HCNO

Computed at

2023-05-20 16:46:52.834609

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: agm005265530).

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 agm005265530
data_agm005265530
_cell_length_a     8.34792
_cell_length_b     10.02212
_cell_length_c     12.38462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1036.14589
_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 0.71676 0.05305 0.46151 1.00000
  Co2 Co 0.28324 0.94695 0.96151 1.00000
  Co3 Co 0.21676 0.44695 0.96151 1.00000
  Co4 Co 0.78324 0.55305 0.46151 1.00000
  H1 H 0.82838 0.88103 0.61161 1.00000
  H2 H 0.17162 0.11897 0.11161 1.00000
  H3 H 0.32838 0.61897 0.11161 1.00000
  H4 H 0.67162 0.38103 0.61161 1.00000
  H5 H 0.89832 0.83816 0.48912 1.00000
  H6 H 0.10168 0.16184 0.98912 1.00000
  H7 H 0.39832 0.66184 0.98912 1.00000
  H8 H 0.60168 0.33816 0.48912 1.00000
  H9 H 0.12138 0.92533 0.57810 1.00000
  H10 H 0.87862 0.07467 0.07810 1.00000
  H11 H 0.62138 0.57467 0.07810 1.00000
  H12 H 0.37862 0.42533 0.57810 1.00000
  H13 H 0.43913 0.89321 0.45993 1.00000
  H14 H 0.56087 0.10679 0.95993 1.00000
  H15 H 0.93913 0.60679 0.95993 1.00000
  H16 H 0.06087 0.39321 0.45993 1.00000
  H17 H 0.53706 0.87479 0.34528 1.00000
  H18 H 0.46294 0.12521 0.84528 1.00000
  H19 H 0.03706 0.62521 0.84528 1.00000
  H20 H 0.96294 0.37479 0.34528 1.00000
  H21 H 0.29533 0.00649 0.31902 1.00000
  H22 H 0.70467 0.99351 0.81902 1.00000
  H23 H 0.79533 0.49351 0.81902 1.00000
  H24 H 0.20467 0.50649 0.31902 1.00000
  H25 H 0.78386 0.97897 0.25112 1.00000
  H26 H 0.21614 0.02103 0.75112 1.00000
  H27 H 0.28386 0.52103 0.75112 1.00000
  H28 H 0.71614 0.47897 0.25112 1.00000
  H29 H 0.94230 0.96608 0.31902 1.00000
  H30 H 0.05770 0.03392 0.81902 1.00000
  H31 H 0.44230 0.53392 0.81902 1.00000
  H32 H 0.55770 0.46608 0.31902 1.00000
  H33 H 0.64805 0.15766 0.65931 1.00000
  H34 H 0.35195 0.84234 0.15931 1.00000
  H35 H 0.14805 0.34234 0.15931 1.00000
  H36 H 0.85195 0.65766 0.65931 1.00000
  H37 H 0.48077 0.10439 0.61324 1.00000
  H38 H 0.51923 0.89561 0.11324 1.00000
  H39 H 0.98077 0.39561 0.11324 1.00000
  H40 H 0.01923 0.60439 0.61324 1.00000
  C1 C 0.02759 0.11497 0.54900 1.00000
  C2 C 0.97241 0.88503 0.04900 1.00000
  C3 C 0.52759 0.38503 0.04900 1.00000
  C4 C 0.47241 0.61497 0.54900 1.00000
  C5 C 0.18996 0.18051 0.57925 1.00000
  C6 C 0.81004 0.81949 0.07925 1.00000
  C7 C 0.68996 0.31949 0.07925 1.00000
  C8 C 0.31004 0.68051 0.57925 1.00000
  C9 C 0.45164 0.16589 0.34682 1.00000
  C10 C 0.54836 0.83411 0.84682 1.00000
  C11 C 0.95164 0.33411 0.84682 1.00000
  C12 C 0.04836 0.66589 0.34682 1.00000
  C13 C 0.33706 0.26788 0.29385 1.00000
  C14 C 0.66294 0.73212 0.79385 1.00000
  C15 C 0.83706 0.23212 0.79385 1.00000
  C16 C 0.16294 0.76788 0.29385 1.00000
  N1 N 0.87478 0.91731 0.54010 1.00000
  N2 N 0.12522 0.08269 0.04010 1.00000
  N3 N 0.37478 0.58269 0.04010 1.00000
  N4 N 0.62522 0.41731 0.54010 1.00000
  N5 N 0.02091 0.98280 0.56300 1.00000
  N6 N 0.97909 0.01720 0.06300 1.00000
  N7 N 0.52091 0.51720 0.06300 1.00000
  N8 N 0.47909 0.48280 0.56300 1.00000
  N9 N 0.50508 0.94473 0.40195 1.00000
  N10 N 0.49492 0.05527 0.90195 1.00000
  N11 N 0.00508 0.55527 0.90195 1.00000
  N12 N 0.99492 0.44473 0.40195 1.00000
  N13 N 0.40316 0.03950 0.35135 1.00000
  N14 N 0.59684 0.96050 0.85135 1.00000
  N15 N 0.90316 0.46050 0.85135 1.00000
  N16 N 0.09684 0.53950 0.35135 1.00000
  O1 O 0.91159 0.18207 0.51387 1.00000
  O2 O 0.08841 0.81793 0.01387 1.00000
  O3 O 0.41159 0.31793 0.01387 1.00000
  O4 O 0.58841 0.68207 0.51387 1.00000
  O5 O 0.21371 0.29693 0.54548 1.00000
  O6 O 0.78629 0.70307 0.04548 1.00000
  O7 O 0.71371 0.20307 0.04548 1.00000
  O8 O 0.28629 0.79693 0.54548 1.00000
  O9 O 0.28471 0.10792 0.63476 1.00000
  O10 O 0.71529 0.89208 0.13476 1.00000
  O11 O 0.78471 0.39208 0.13476 1.00000
  O12 O 0.21529 0.60792 0.63476 1.00000
  O13 O 0.58404 0.20405 0.38480 1.00000
  O14 O 0.41596 0.79595 0.88480 1.00000
  O15 O 0.08404 0.29595 0.88480 1.00000
  O16 O 0.91596 0.70405 0.38480 1.00000
  O17 O 0.37422 0.38942 0.30501 1.00000
  O18 O 0.62578 0.61058 0.80501 1.00000
  O19 O 0.87422 0.11058 0.80501 1.00000
  O20 O 0.12578 0.88942 0.30501 1.00000
  O21 O 0.21636 0.22177 0.24475 1.00000
  O22 O 0.78364 0.77823 0.74475 1.00000
  O23 O 0.71636 0.27823 0.74475 1.00000
  O24 O 0.28364 0.72177 0.24475 1.00000
  O25 O 0.83759 0.01398 0.31679 1.00000
  O26 O 0.16241 0.98602 0.81679 1.00000
  O27 O 0.33759 0.48602 0.81679 1.00000
  O28 O 0.66241 0.51398 0.31679 1.00000
  O29 O 0.59973 0.09375 0.60640 1.00000
  O30 O 0.40027 0.90625 0.10640 1.00000
  O31 O 0.09973 0.40625 0.10640 1.00000
  O32 O 0.90027 0.59375 0.60640 1.00000

Get direct link