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CoP2H13C2NO9

Alexandria ALEX

Alex-ID: agm005241516 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CoP2H13C2NO9
Alex-ID
agm005241516
Elements
6
Sites
112
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,040.04
ų
Cell a
7.2967
Å
Cell b
9.0320
Å
Cell c
15.8264
Å
α angle
85.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoP2H13C2NO9
Co
4.00 · 3.6%
P
8.00 · 7.1%
H
52.00 · 46.4%
C
8.00 · 7.1%
N
4.00 · 3.6%
O
36.00 · 32.1%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-1.3214
eV/atom
Corrected total energy
-672.3390
eV
Raw total energy
-639.5606
eV

Electronic Structure

Indirect band gap
3.1791
eV
Direct band gap
3.1799
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0007
μB

Additional Information

Prototype ID

ABC2D2E9F13_0_spg14

Decomposition

P2H9NO8 PH6NO4 CoP4H16(NO8)2 H2O Co2P C

Computed at

2024-10-19 20:51:33

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: agm005241516).

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 agm005241516
data_agm005241516
_cell_length_a     7.29670
_cell_length_b     9.03203
_cell_length_c     15.82635
_cell_angle_alpha  85.67025
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1040.04387
_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 0.75889 0.48201 0.62595 1.00000
  Co2 Co 0.25889 0.51799 0.87405 1.00000
  Co3 Co 0.24111 0.51799 0.37405 1.00000
  Co4 Co 0.74111 0.48201 0.12595 1.00000
  P1 P 0.60924 0.69532 0.45868 1.00000
  P2 P 0.10924 0.30468 0.04132 1.00000
  P3 P 0.39076 0.30468 0.54132 1.00000
  P4 P 0.89076 0.69532 0.95868 1.00000
  P5 P 0.07240 0.70525 0.70712 1.00000
  P6 P 0.57240 0.29475 0.79288 1.00000
  P7 P 0.92760 0.29475 0.29288 1.00000
  P8 P 0.42760 0.70525 0.20712 1.00000
  H1 H 0.29243 0.62831 0.56063 1.00000
  H2 H 0.79243 0.37169 0.93937 1.00000
  H3 H 0.70757 0.37169 0.43937 1.00000
  H4 H 0.20757 0.62831 0.06063 1.00000
  H5 H 0.43148 0.68752 0.63609 1.00000
  H6 H 0.93148 0.31248 0.86391 1.00000
  H7 H 0.56852 0.31248 0.36391 1.00000
  H8 H 0.06852 0.68752 0.13609 1.00000
  H9 H 0.63953 0.81150 0.33099 1.00000
  H10 H 0.13953 0.18850 0.16901 1.00000
  H11 H 0.36047 0.18850 0.66901 1.00000
  H12 H 0.86047 0.81150 0.83099 1.00000
  H13 H 0.02704 0.34824 0.53511 1.00000
  H14 H 0.52704 0.65176 0.96489 1.00000
  H15 H 0.97296 0.65176 0.46489 1.00000
  H16 H 0.47296 0.34824 0.03511 1.00000
  H17 H 0.90302 0.22588 0.58729 1.00000
  H18 H 0.40302 0.77412 0.91271 1.00000
  H19 H 0.09698 0.77412 0.41271 1.00000
  H20 H 0.59698 0.22588 0.08729 1.00000
  H21 H 0.57377 0.58093 0.75048 1.00000
  H22 H 0.07377 0.41907 0.74952 1.00000
  H23 H 0.42623 0.41907 0.24952 1.00000
  H24 H 0.92623 0.58093 0.25048 1.00000
  H25 H 0.71555 0.71086 0.71450 1.00000
  H26 H 0.21555 0.28914 0.78550 1.00000
  H27 H 0.28445 0.28914 0.28550 1.00000
  H28 H 0.78445 0.71086 0.21450 1.00000
  H29 H 0.26904 0.85966 0.81716 1.00000
  H30 H 0.76904 0.14034 0.68284 1.00000
  H31 H 0.73096 0.14034 0.18284 1.00000
  H32 H 0.23096 0.85966 0.31716 1.00000
  H33 H 0.35383 0.02063 0.82575 1.00000
  H34 H 0.85383 0.97937 0.67425 1.00000
  H35 H 0.64617 0.97937 0.17425 1.00000
  H36 H 0.14617 0.02063 0.32575 1.00000
  H37 H 0.36249 0.86755 0.47438 1.00000
  H38 H 0.86249 0.13245 0.02562 1.00000
  H39 H 0.63751 0.13245 0.52562 1.00000
  H40 H 0.13751 0.86755 0.97438 1.00000
  H41 H 0.53726 0.88860 0.55239 1.00000
  H42 H 0.03726 0.11140 0.94761 1.00000
  H43 H 0.46274 0.11140 0.44761 1.00000
  H44 H 0.96274 0.88860 0.05239 1.00000
  H45 H 0.23693 0.91532 0.63650 1.00000
  H46 H 0.73693 0.08468 0.86350 1.00000
  H47 H 0.76307 0.08468 0.36350 1.00000
  H48 H 0.26307 0.91532 0.13650 1.00000
  H49 H 0.08871 0.83118 0.56448 1.00000
  H50 H 0.58871 0.16882 0.93552 1.00000
  H51 H 0.91129 0.16882 0.43552 1.00000
  H52 H 0.41129 0.83118 0.06448 1.00000
  C1 C 0.45521 0.80823 0.51994 1.00000
  C2 C 0.95521 0.19177 0.98006 1.00000
  C3 C 0.54479 0.19177 0.48006 1.00000
  C4 C 0.04479 0.80823 0.01994 1.00000
  C5 C 0.18485 0.80902 0.61712 1.00000
  C6 C 0.68485 0.19098 0.88288 1.00000
  C7 C 0.81515 0.19098 0.38288 1.00000
  C8 C 0.31515 0.80902 0.11712 1.00000
  N1 N 0.34254 0.72252 0.58563 1.00000
  N2 N 0.84254 0.27748 0.91437 1.00000
  N3 N 0.65746 0.27748 0.41437 1.00000
  N4 N 0.15746 0.72252 0.08563 1.00000
  O1 O 0.68856 0.81830 0.39112 1.00000
  O2 O 0.18856 0.18170 0.10888 1.00000
  O3 O 0.31144 0.18170 0.60888 1.00000
  O4 O 0.81144 0.81830 0.89112 1.00000
  O5 O 0.50203 0.57877 0.41591 1.00000
  O6 O 0.00203 0.42123 0.08409 1.00000
  O7 O 0.49797 0.42123 0.58409 1.00000
  O8 O 0.99797 0.57877 0.91591 1.00000
  O9 O 0.76847 0.63843 0.51521 1.00000
  O10 O 0.26847 0.36157 0.98479 1.00000
  O11 O 0.23153 0.36157 0.48479 1.00000
  O12 O 0.73153 0.63843 0.01521 1.00000
  O13 O 0.91080 0.80422 0.73218 1.00000
  O14 O 0.41080 0.19578 0.76782 1.00000
  O15 O 0.08920 0.19578 0.26782 1.00000
  O16 O 0.58920 0.80422 0.23218 1.00000
  O17 O 0.00880 0.55499 0.67678 1.00000
  O18 O 0.50880 0.44501 0.82322 1.00000
  O19 O 0.99120 0.44501 0.32322 1.00000
  O20 O 0.49120 0.55499 0.17678 1.00000
  O21 O 0.22380 0.68677 0.77444 1.00000
  O22 O 0.72380 0.31323 0.72556 1.00000
  O23 O 0.77620 0.31323 0.22556 1.00000
  O24 O 0.27620 0.68677 0.27444 1.00000
  O25 O 0.90111 0.32757 0.55810 1.00000
  O26 O 0.40111 0.67243 0.94190 1.00000
  O27 O 0.09889 0.67243 0.44190 1.00000
  O28 O 0.59889 0.32757 0.05810 1.00000
  O29 O 0.61818 0.63999 0.69793 1.00000
  O30 O 0.11818 0.36001 0.80207 1.00000
  O31 O 0.38182 0.36001 0.30207 1.00000
  O32 O 0.88182 0.63999 0.19793 1.00000
  O33 O 0.30591 0.93140 0.85860 1.00000
  O34 O 0.80591 0.06860 0.64140 1.00000
  O35 O 0.69409 0.06860 0.14140 1.00000
  O36 O 0.19409 0.93140 0.35860 1.00000
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