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CoPH15O11

Alexandria ALEX

Alex-ID: agm006735403 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CoPH15O11
Alex-ID
agm006735403
Elements
4
Sites
112
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
943.59
ų
Cell a
13.2074
Å
Cell b
13.2074
Å
Cell c
11.2507
Å
α angle
88.59
°
β angle
88.59
°
γ angle
151.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPH15O11
Co
4.00 · 3.6%
P
4.00 · 3.6%
H
60.00 · 53.6%
O
44.00 · 39.3%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.5475
eV/atom
Corrected total energy
-636.0024
eV
Raw total energy
-597.6056
eV

Electronic Structure

Indirect band gap
3.0313
eV
Direct band gap
3.0343
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC11D15_1_spg15

Decomposition

CoP2(H4O5)2 Co3(PO4)2 H2O

Computed at

2024-07-18 10:29:23.362896

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: agm006735403).

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 agm006735403
data_agm006735403
_cell_length_a     13.20741
_cell_length_b     13.20741
_cell_length_c     11.25066
_cell_angle_alpha  88.58871
_cell_angle_beta   88.58871
_cell_angle_gamma  151.10767
_cell_volume       943.58664
_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 0.72108 0.27892 0.25000 1.00000
  Co2 Co 0.55159 0.44841 0.75000 1.00000
  Co3 Co 0.44841 0.55159 0.25000 1.00000
  Co4 Co 0.27892 0.72108 0.75000 1.00000
  P1 P 0.85793 0.04114 0.54874 1.00000
  P2 P 0.95886 0.14207 0.95126 1.00000
  P3 P 0.04114 0.85793 0.04874 1.00000
  P4 P 0.14207 0.95886 0.45126 1.00000
  H1 H 0.21704 0.18610 0.17590 1.00000
  H2 H 0.31628 0.24633 0.29995 1.00000
  H3 H 0.29567 0.07473 0.67194 1.00000
  H4 H 0.30427 0.07469 0.81259 1.00000
  H5 H 0.44419 0.15366 0.12944 1.00000
  H6 H 0.45514 0.02498 0.87182 1.00000
  H7 H 0.62233 0.12523 0.64054 1.00000
  H8 H 0.69674 0.07460 0.65503 1.00000
  H9 H 0.78686 0.16487 0.10672 1.00000
  H10 H 0.36477 0.27145 0.97945 1.00000
  H11 H 0.59054 0.32962 0.37982 1.00000
  H12 H 0.50685 0.38460 0.50609 1.00000
  H13 H 0.67038 0.40946 0.12018 1.00000
  H14 H 0.60861 0.27607 0.65467 1.00000
  H15 H 0.00000 0.00000 0.50000 1.00000
  H16 H 0.83513 0.21314 0.39328 1.00000
  H17 H 0.70054 0.33088 0.52204 1.00000
  H18 H 0.87788 0.12212 0.75000 1.00000
  H19 H 0.66912 0.29946 0.97796 1.00000
  H20 H 0.00000 0.00000 0.00000 1.00000
  H21 H 0.72393 0.39139 0.84533 1.00000
  H22 H 0.61540 0.49315 0.99391 1.00000
  H23 H 0.84634 0.55581 0.37056 1.00000
  H24 H 0.72855 0.63523 0.52055 1.00000
  H25 H 0.07473 0.29567 0.17194 1.00000
  H26 H 0.07469 0.30427 0.31259 1.00000
  H27 H 0.75367 0.68372 0.20005 1.00000
  H28 H 0.92540 0.30326 0.84497 1.00000
  H29 H 0.87477 0.37767 0.85946 1.00000
  H30 H 0.02498 0.45514 0.37182 1.00000
  H31 H 0.18610 0.21704 0.67590 1.00000
  H32 H 0.81390 0.78296 0.32410 1.00000
  H33 H 0.97502 0.54486 0.62818 1.00000
  H34 H 0.12523 0.62233 0.14054 1.00000
  H35 H 0.07460 0.69674 0.15503 1.00000
  H36 H 0.24633 0.31628 0.79995 1.00000
  H37 H 0.92531 0.69573 0.68741 1.00000
  H38 H 0.92527 0.70433 0.82806 1.00000
  H39 H 0.27145 0.36477 0.47945 1.00000
  H40 H 0.15366 0.44419 0.62944 1.00000
  H41 H 0.38460 0.50685 0.00609 1.00000
  H42 H 0.27607 0.60861 0.15467 1.00000
  H43 H 0.33088 0.70054 0.02204 1.00000
  H44 H 0.12212 0.87788 0.25000 1.00000
  H45 H 0.29946 0.66912 0.47796 1.00000
  H46 H 0.16487 0.78686 0.60672 1.00000
  H47 H 0.39139 0.72393 0.34533 1.00000
  H48 H 0.32962 0.59054 0.87982 1.00000
  H49 H 0.49315 0.61540 0.49391 1.00000
  H50 H 0.40946 0.67038 0.62018 1.00000
  H51 H 0.63523 0.72855 0.02055 1.00000
  H52 H 0.21314 0.83513 0.89328 1.00000
  H53 H 0.30326 0.92540 0.34497 1.00000
  H54 H 0.37767 0.87477 0.35946 1.00000
  H55 H 0.54486 0.97502 0.12818 1.00000
  H56 H 0.55581 0.84634 0.87056 1.00000
  H57 H 0.69573 0.92531 0.18741 1.00000
  H58 H 0.70433 0.92527 0.32806 1.00000
  H59 H 0.68372 0.75367 0.70005 1.00000
  H60 H 0.78296 0.81390 0.82410 1.00000
  O1 O 0.96713 0.89091 0.45429 1.00000
  O2 O 0.28288 0.27285 0.24316 1.00000
  O3 O 0.35779 0.19488 0.40777 1.00000
  O4 O 0.57544 0.01404 0.66803 1.00000
  O5 O 0.39300 0.16800 0.73662 1.00000
  O6 O 0.68526 0.13056 0.12831 1.00000
  O7 O 0.60004 0.27994 0.12420 1.00000
  O8 O 0.90096 0.13889 0.07299 1.00000
  O9 O 0.86111 0.09904 0.42701 1.00000
  O10 O 0.82588 0.07997 0.85641 1.00000
  O11 O 0.89091 0.96713 0.95429 1.00000
  O12 O 0.50732 0.39406 0.93619 1.00000
  O13 O 0.70100 0.30956 0.60758 1.00000
  O14 O 0.72006 0.39996 0.37580 1.00000
  O15 O 0.69044 0.29900 0.89242 1.00000
  O16 O 0.60594 0.49268 0.56381 1.00000
  O17 O 0.86944 0.31474 0.37169 1.00000
  O18 O 0.92003 0.17412 0.64359 1.00000
  O19 O 0.80512 0.64221 0.09223 1.00000
  O20 O 0.72715 0.71712 0.25684 1.00000
  O21 O 0.01404 0.57544 0.16803 1.00000
  O22 O 0.16800 0.39300 0.23662 1.00000
  O23 O 0.83200 0.60700 0.76338 1.00000
  O24 O 0.98596 0.42456 0.83197 1.00000
  O25 O 0.27285 0.28288 0.74316 1.00000
  O26 O 0.19488 0.35779 0.90777 1.00000
  O27 O 0.07997 0.82588 0.35641 1.00000
  O28 O 0.13056 0.68526 0.62831 1.00000
  O29 O 0.39406 0.50732 0.43619 1.00000
  O30 O 0.30956 0.70100 0.10758 1.00000
  O31 O 0.27994 0.60004 0.62420 1.00000
  O32 O 0.29900 0.69044 0.39242 1.00000
  O33 O 0.49268 0.60594 0.06381 1.00000
  O34 O 0.10909 0.03287 0.04571 1.00000
  O35 O 0.17412 0.92003 0.14359 1.00000
  O36 O 0.13889 0.90096 0.57299 1.00000
  O37 O 0.09904 0.86111 0.92701 1.00000
  O38 O 0.39996 0.72006 0.87580 1.00000
  O39 O 0.31474 0.86944 0.87169 1.00000
  O40 O 0.60700 0.83200 0.26338 1.00000
  O41 O 0.42456 0.98596 0.33197 1.00000
  O42 O 0.64221 0.80512 0.59223 1.00000
  O43 O 0.71712 0.72715 0.75684 1.00000
  O44 O 0.03287 0.10909 0.54571 1.00000
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