CoP2H36C12Br2(N3O)2

Alexandria ALEX

Alex-ID: agm005278874 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CoP2H36C12Br2(N3O)2

Alex-ID

agm005278874

Elements

Sites

122

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,315.66

Å³

Cell a

8.4400

Cell b

12.9258

Cell c

13.6235

α angle

75.15

β angle

71.96

γ angle

70.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CoP2H36C12Br2(N3O)2

2.00 · 1.6%

4.00 · 3.3%

72.00 · 59.0%

24.00 · 19.7%

4.00 · 3.3%

12.00 · 9.8%

4.00 · 3.3%

Energy & Stability

Energy above hull

0.1413

eV/atom

Formation energy

-0.4209

eV/atom

Corrected total energy

-663.8257

Raw total energy

-657.2686

Electronic Structure

Indirect band gap

2.7205

Direct band gap

2.7303

DOS at Fermi level

0.0000

Total magnetisation

6.2334

μB

Additional Information

Prototype ID

AB2C2D2E6F12G36_0_spg15

Decomposition

H7BrN2 PH8N3O2 H4C CoP H4BrN C

Computed at

2024-10-19 11:36:40

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: agm005278874).

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 agm005278874
data_agm005278874
_cell_length_a     8.44001
_cell_length_b     12.92577
_cell_length_c     13.62346
_cell_angle_alpha  75.15484
_cell_angle_beta   71.95522
_cell_angle_gamma  70.94474
_cell_volume       1315.66321
_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 0.31439 0.75000 0.25000 1.00000
  Co2 Co 0.68561 0.25000 0.75000 1.00000
  P1 P 0.45886 0.74547 0.45382 1.00000
  P2 P 0.65814 0.75453 0.04618 1.00000
  P3 P 0.54114 0.25453 0.54618 1.00000
  P4 P 0.34186 0.24547 0.95382 1.00000
  H1 H 0.62863 0.97739 0.32562 1.00000
  H2 H 0.93165 0.52261 0.17438 1.00000
  H3 H 0.37137 0.02261 0.67438 1.00000
  H4 H 0.06835 0.47739 0.82562 1.00000
  H5 H 0.68468 0.84300 0.29441 1.00000
  H6 H 0.82210 0.65700 0.20559 1.00000
  H7 H 0.31532 0.15700 0.70559 1.00000
  H8 H 0.17790 0.34300 0.79441 1.00000
  H9 H 0.49974 0.94554 0.26036 1.00000
  H10 H 0.70563 0.55446 0.23964 1.00000
  H11 H 0.50026 0.05446 0.73964 1.00000
  H12 H 0.29437 0.44554 0.76036 1.00000
  H13 H 0.22748 0.99608 0.40950 1.00000
  H14 H 0.63306 0.50392 0.09050 1.00000
  H15 H 0.77252 0.00392 0.59050 1.00000
  H16 H 0.36694 0.49608 0.90950 1.00000
  H17 H 0.24811 0.93921 0.54039 1.00000
  H18 H 0.72771 0.56079 0.95961 1.00000
  H19 H 0.75189 0.06079 0.45961 1.00000
  H20 H 0.27229 0.43921 0.04039 1.00000
  H21 H 0.36513 0.03582 0.46183 1.00000
  H22 H 0.86278 0.46418 0.03817 1.00000
  H23 H 0.63487 0.96418 0.53817 1.00000
  H24 H 0.13722 0.53582 0.96183 1.00000
  H25 H 0.71365 0.50514 0.54049 1.00000
  H26 H 0.75927 0.99486 0.95951 1.00000
  H27 H 0.28635 0.49486 0.45951 1.00000
  H28 H 0.24073 0.00514 0.04049 1.00000
  H29 H 0.62010 0.53064 0.43236 1.00000
  H30 H 0.58311 0.96936 0.06764 1.00000
  H31 H 0.37990 0.46936 0.56764 1.00000
  H32 H 0.41689 0.03064 0.93236 1.00000
  H33 H 0.84012 0.53084 0.40895 1.00000
  H34 H 0.77991 0.96916 0.09105 1.00000
  H35 H 0.15988 0.46916 0.59105 1.00000
  H36 H 0.22009 0.03084 0.90895 1.00000
  H37 H 0.90430 0.69458 0.43317 1.00000
  H38 H 0.03205 0.80542 0.06683 1.00000
  H39 H 0.09570 0.30542 0.56683 1.00000
  H40 H 0.96795 0.19458 0.93317 1.00000
  H41 H 0.73119 0.79959 0.49249 1.00000
  H42 H 0.02327 0.70041 0.00751 1.00000
  H43 H 0.26881 0.20041 0.50751 1.00000
  H44 H 0.97673 0.29959 0.99249 1.00000
  H45 H 0.79809 0.66518 0.56884 1.00000
  H46 H 0.03211 0.83482 0.93116 1.00000
  H47 H 0.20191 0.33482 0.43116 1.00000
  H48 H 0.96789 0.16518 0.06884 1.00000
  H49 H 0.30997 0.66157 0.72777 1.00000
  H50 H 0.69931 0.83843 0.77223 1.00000
  H51 H 0.69003 0.33843 0.27223 1.00000
  H52 H 0.30069 0.16157 0.22777 1.00000
  H53 H 0.50089 0.70215 0.65616 1.00000
  H54 H 0.85919 0.79785 0.84384 1.00000
  H55 H 0.49911 0.29785 0.34384 1.00000
  H56 H 0.14081 0.20215 0.15616 1.00000
  H57 H 0.30311 0.80566 0.69472 1.00000
  H58 H 0.80349 0.69434 0.80528 1.00000
  H59 H 0.69689 0.19434 0.30528 1.00000
  H60 H 0.19651 0.30566 0.19472 1.00000
  H61 H 0.05670 0.82514 0.60908 1.00000
  H62 H 0.49092 0.67486 0.89092 1.00000
  H63 H 0.94330 0.17486 0.39092 1.00000
  H64 H 0.50908 0.32514 0.10908 1.00000
  H65 H 0.11349 0.75419 0.50138 1.00000
  H66 H 0.36906 0.74581 0.99862 1.00000
  H67 H 0.88651 0.24581 0.49862 1.00000
  H68 H 0.63094 0.25419 0.00138 1.00000
  H69 H 0.08960 0.67795 0.63210 1.00000
  H70 H 0.39965 0.82205 0.86790 1.00000
  H71 H 0.91040 0.32205 0.36790 1.00000
  H72 H 0.60035 0.17795 0.13210 1.00000
  C1 C 0.57530 0.91252 0.32006 1.00000
  C2 C 0.80787 0.58748 0.17994 1.00000
  C3 C 0.42470 0.08748 0.67994 1.00000
  C4 C 0.19213 0.41252 0.82006 1.00000
  C5 C 0.31839 0.96619 0.46048 1.00000
  C6 C 0.74505 0.53381 0.03952 1.00000
  C7 C 0.68161 0.03381 0.53952 1.00000
  C8 C 0.25495 0.46619 0.96048 1.00000
  C9 C 0.70976 0.55309 0.46127 1.00000
  C10 C 0.72412 0.94691 0.03873 1.00000
  C11 C 0.29024 0.44691 0.53873 1.00000
  C12 C 0.27588 0.05309 0.96127 1.00000
  C13 C 0.77843 0.71036 0.49104 1.00000
  C14 C 0.97983 0.78964 0.00896 1.00000
  C15 C 0.22157 0.28964 0.50896 1.00000
  C16 C 0.02017 0.21036 0.99104 1.00000
  C17 C 0.36049 0.72527 0.66644 1.00000
  C18 C 0.75220 0.77473 0.83356 1.00000
  C19 C 0.63951 0.27473 0.33356 1.00000
  C20 C 0.24780 0.22527 0.16644 1.00000
  C21 C 0.13494 0.74796 0.57821 1.00000
  C22 C 0.46111 0.75204 0.92179 1.00000
  C23 C 0.86506 0.25204 0.42179 1.00000
  C24 C 0.53889 0.24796 0.07821 1.00000
  Br1 Br 0.25493 0.58663 0.23037 1.00000
  Br2 Br 0.07193 0.91337 0.26963 1.00000
  Br3 Br 0.74507 0.41337 0.76963 1.00000
  Br4 Br 0.92807 0.08663 0.73037 1.00000
  N1 N 0.46778 0.87674 0.42271 1.00000
  N2 N 0.76722 0.62326 0.07729 1.00000
  N3 N 0.53222 0.12326 0.57729 1.00000
  N4 N 0.23278 0.37674 0.92271 1.00000
  N5 N 0.65658 0.67293 0.46163 1.00000
  N6 N 0.79113 0.82707 0.03837 1.00000
  N7 N 0.34342 0.32707 0.53837 1.00000
  N8 N 0.20887 0.17293 0.96163 1.00000
  N9 N 0.31881 0.72927 0.56916 1.00000
  N10 N 0.61724 0.77073 0.93084 1.00000
  N11 N 0.68119 0.27073 0.43084 1.00000
  N12 N 0.38276 0.22927 0.06916 1.00000
  O1 O 0.40508 0.70514 0.37692 1.00000
  O2 O 0.48713 0.79486 0.12308 1.00000
  O3 O 0.59492 0.29486 0.62308 1.00000
  O4 O 0.51287 0.20514 0.87692 1.00000

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