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CoH24WN6ClO7

Alexandria ALEX

Alex-ID: agm006344652 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CoH24WN6ClO7
Alex-ID
agm006344652
Elements
6
Sites
160
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,421.06
ų
Cell a
8.3027
Å
Cell b
8.9766
Å
Cell c
19.0671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH24WN6ClO7
Co
4.00 · 2.5%
H
96.00 · 60.0%
W
4.00 · 2.5%
N
24.00 · 15.0%
Cl
4.00 · 2.5%
O
28.00 · 17.5%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.9959
eV/atom
Corrected total energy
-885.3686
eV
Raw total energy
-840.8044
eV

Electronic Structure

Indirect band gap
3.3297
eV
Direct band gap
3.3766
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6058
μB

Additional Information

Prototype ID

ABCD6E7F24_0_spg62

Decomposition

H5NO H7N2Cl CoN H2O W2N3 N2

Computed at

2024-11-03 16:54:24.132563

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: agm006344652).

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 agm006344652
data_agm006344652
_cell_length_a     8.30266
_cell_length_b     8.97657
_cell_length_c     19.06710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1421.05976
_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 0.82895 0.25000 0.82708 1.00000
  Co2 Co 0.67105 0.25000 0.32708 1.00000
  Co3 Co 0.17105 0.75000 0.17292 1.00000
  Co4 Co 0.32895 0.75000 0.67292 1.00000
  H1 H 0.86497 0.49952 0.88583 1.00000
  H2 H 0.63503 0.00048 0.38583 1.00000
  H3 H 0.13503 0.99952 0.11417 1.00000
  H4 H 0.36497 0.50048 0.61417 1.00000
  H5 H 0.13503 0.50048 0.11417 1.00000
  H6 H 0.36497 0.99952 0.61417 1.00000
  H7 H 0.86497 0.00048 0.88583 1.00000
  H8 H 0.63503 0.49952 0.38583 1.00000
  H9 H 0.86506 0.36666 0.94584 1.00000
  H10 H 0.63494 0.13334 0.44584 1.00000
  H11 H 0.13494 0.86666 0.05416 1.00000
  H12 H 0.36506 0.63334 0.55416 1.00000
  H13 H 0.13494 0.63334 0.05416 1.00000
  H14 H 0.36506 0.86666 0.55416 1.00000
  H15 H 0.86506 0.13334 0.94584 1.00000
  H16 H 0.63494 0.36666 0.44584 1.00000
  H17 H 0.68923 0.42937 0.91312 1.00000
  H18 H 0.81077 0.07063 0.41312 1.00000
  H19 H 0.31077 0.92937 0.08688 1.00000
  H20 H 0.18923 0.57063 0.58688 1.00000
  H21 H 0.31077 0.57063 0.08688 1.00000
  H22 H 0.18923 0.92937 0.58688 1.00000
  H23 H 0.68923 0.07063 0.91312 1.00000
  H24 H 0.81077 0.42937 0.41312 1.00000
  H25 H 0.56132 0.25000 0.75933 1.00000
  H26 H 0.93868 0.25000 0.25933 1.00000
  H27 H 0.43868 0.75000 0.24067 1.00000
  H28 H 0.06132 0.75000 0.74067 1.00000
  H29 H 0.53815 0.34096 0.83513 1.00000
  H30 H 0.96185 0.15904 0.33513 1.00000
  H31 H 0.46185 0.84096 0.16487 1.00000
  H32 H 0.03815 0.65904 0.66487 1.00000
  H33 H 0.46185 0.65904 0.16487 1.00000
  H34 H 0.03815 0.84096 0.66487 1.00000
  H35 H 0.53815 0.15904 0.83513 1.00000
  H36 H 0.96185 0.34096 0.33513 1.00000
  H37 H 0.12283 0.25000 0.79255 1.00000
  H38 H 0.37717 0.25000 0.29255 1.00000
  H39 H 0.87717 0.75000 0.20745 1.00000
  H40 H 0.62283 0.75000 0.70745 1.00000
  H41 H 0.10339 0.15574 0.86661 1.00000
  H42 H 0.39661 0.34426 0.36661 1.00000
  H43 H 0.89661 0.65574 0.13339 1.00000
  H44 H 0.60339 0.84426 0.63339 1.00000
  H45 H 0.89661 0.84426 0.13339 1.00000
  H46 H 0.60339 0.65574 0.63339 1.00000
  H47 H 0.10339 0.34426 0.86661 1.00000
  H48 H 0.39661 0.15574 0.36661 1.00000
  H49 H 0.95515 0.37850 0.72243 1.00000
  H50 H 0.54485 0.12150 0.22243 1.00000
  H51 H 0.04485 0.87850 0.27757 1.00000
  H52 H 0.45515 0.62150 0.77757 1.00000
  H53 H 0.04485 0.62150 0.27757 1.00000
  H54 H 0.45515 0.87850 0.77757 1.00000
  H55 H 0.95515 0.12150 0.72243 1.00000
  H56 H 0.54485 0.37850 0.22243 1.00000
  H57 H 0.88679 0.50631 0.77776 1.00000
  H58 H 0.61321 0.99369 0.27776 1.00000
  H59 H 0.11321 0.00631 0.22224 1.00000
  H60 H 0.38679 0.49369 0.72224 1.00000
  H61 H 0.11321 0.49369 0.22224 1.00000
  H62 H 0.38679 0.00631 0.72224 1.00000
  H63 H 0.88679 0.99369 0.77776 1.00000
  H64 H 0.61321 0.50631 0.27776 1.00000
  H65 H 0.76065 0.42301 0.72215 1.00000
  H66 H 0.73935 0.07699 0.22215 1.00000
  H67 H 0.23935 0.92301 0.27785 1.00000
  H68 H 0.26065 0.57699 0.77785 1.00000
  H69 H 0.23935 0.57699 0.27785 1.00000
  H70 H 0.26065 0.92301 0.77785 1.00000
  H71 H 0.76065 0.07699 0.72215 1.00000
  H72 H 0.73935 0.42301 0.22215 1.00000
  H73 H 0.30587 0.25000 0.50803 1.00000
  H74 H 0.19413 0.25000 0.00803 1.00000
  H75 H 0.69413 0.75000 0.49197 1.00000
  H76 H 0.80587 0.75000 0.99197 1.00000
  H77 H 0.14721 0.25000 0.55262 1.00000
  H78 H 0.35279 0.25000 0.05262 1.00000
  H79 H 0.85279 0.75000 0.44738 1.00000
  H80 H 0.64721 0.75000 0.94738 1.00000
  H81 H 0.42353 0.55928 0.92065 1.00000
  H82 H 0.07647 0.94072 0.42065 1.00000
  H83 H 0.57647 0.05928 0.07935 1.00000
  H84 H 0.92353 0.44072 0.57935 1.00000
  H85 H 0.57647 0.44072 0.07935 1.00000
  H86 H 0.92353 0.05928 0.57935 1.00000
  H87 H 0.42353 0.94072 0.92065 1.00000
  H88 H 0.07647 0.55928 0.42065 1.00000
  H89 H 0.40512 0.39399 0.95057 1.00000
  H90 H 0.09488 0.10601 0.45057 1.00000
  H91 H 0.59488 0.89399 0.04943 1.00000
  H92 H 0.90512 0.60601 0.54943 1.00000
  H93 H 0.59488 0.60601 0.04943 1.00000
  H94 H 0.90512 0.89399 0.54943 1.00000
  H95 H 0.40512 0.10601 0.95057 1.00000
  H96 H 0.09488 0.39399 0.45057 1.00000
  W1 W 0.62498 0.25000 0.59853 1.00000
  W2 W 0.87502 0.25000 0.09853 1.00000
  W3 W 0.37502 0.75000 0.40147 1.00000
  W4 W 0.12498 0.75000 0.90147 1.00000
  N1 N 0.80770 0.40330 0.90105 1.00000
  N2 N 0.69230 0.09670 0.40105 1.00000
  N3 N 0.19230 0.90330 0.09895 1.00000
  N4 N 0.30770 0.59670 0.59895 1.00000
  N5 N 0.19230 0.59670 0.09895 1.00000
  N6 N 0.30770 0.90330 0.59895 1.00000
  N7 N 0.80770 0.09670 0.90105 1.00000
  N8 N 0.69230 0.40330 0.40105 1.00000
  N9 N 0.59189 0.25000 0.81147 1.00000
  N10 N 0.90811 0.25000 0.31147 1.00000
  N11 N 0.40811 0.75000 0.18853 1.00000
  N12 N 0.09189 0.75000 0.68853 1.00000
  N13 N 0.06567 0.25000 0.84093 1.00000
  N14 N 0.43433 0.25000 0.34093 1.00000
  N15 N 0.93433 0.75000 0.15907 1.00000
  N16 N 0.56567 0.75000 0.65907 1.00000
  N17 N 0.85920 0.40641 0.75434 1.00000
  N18 N 0.64080 0.09359 0.25434 1.00000
  N19 N 0.14080 0.90641 0.24566 1.00000
  N20 N 0.35920 0.59359 0.74566 1.00000
  N21 N 0.14080 0.59359 0.24566 1.00000
  N22 N 0.35920 0.90641 0.74566 1.00000
  N23 N 0.85920 0.09359 0.75434 1.00000
  N24 N 0.64080 0.40641 0.25434 1.00000
  Cl1 Cl 0.19366 0.25000 0.67960 1.00000
  Cl2 Cl 0.30634 0.25000 0.17960 1.00000
  Cl3 Cl 0.80634 0.75000 0.32040 1.00000
  Cl4 Cl 0.69366 0.75000 0.82040 1.00000
  O1 O 0.58597 0.08551 0.65146 1.00000
  O2 O 0.91403 0.41449 0.15146 1.00000
  O3 O 0.41403 0.58551 0.34854 1.00000
  O4 O 0.08597 0.91449 0.84854 1.00000
  O5 O 0.41403 0.91449 0.34854 1.00000
  O6 O 0.08597 0.58551 0.84854 1.00000
  O7 O 0.58597 0.41449 0.65146 1.00000
  O8 O 0.91403 0.08551 0.15146 1.00000
  O9 O 0.50692 0.25000 0.51728 1.00000
  O10 O 0.99308 0.25000 0.01728 1.00000
  O11 O 0.49308 0.75000 0.48272 1.00000
  O12 O 0.00692 0.75000 0.98272 1.00000
  O13 O 0.83638 0.25000 0.57498 1.00000
  O14 O 0.66362 0.25000 0.07498 1.00000
  O15 O 0.16362 0.75000 0.42502 1.00000
  O16 O 0.33638 0.75000 0.92502 1.00000
  O17 O 0.18530 0.25000 0.50374 1.00000
  O18 O 0.31470 0.25000 0.00374 1.00000
  O19 O 0.81470 0.75000 0.49626 1.00000
  O20 O 0.68530 0.75000 0.99626 1.00000
  O21 O 0.46174 0.45556 0.91501 1.00000
  O22 O 0.03826 0.04444 0.41501 1.00000
  O23 O 0.53826 0.95556 0.08499 1.00000
  O24 O 0.96174 0.54444 0.58499 1.00000
  O25 O 0.53826 0.54444 0.08499 1.00000
  O26 O 0.96174 0.95556 0.58499 1.00000
  O27 O 0.46174 0.04444 0.91501 1.00000
  O28 O 0.03826 0.45556 0.41501 1.00000
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