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Ca2CoP2(H2O5)2

Alexandria ALEX

Alex-ID: agm006306609 · Space group: P-1 (#2)

Basic Information

Formula
Ca2CoP2(H2O5)2
Alex-ID
agm006306609
Elements
5
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.09
ų
Cell a
5.5348
Å
Cell b
5.7816
Å
Cell c
6.8781
Å
α angle
107.64
°
β angle
97.12
°
γ angle
109.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CoP2(H2O5)2
Ca
2.00 · 10.5%
Co
1.00 · 5.3%
P
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-2.4540
eV/atom
Corrected total energy
-131.1140
eV
Raw total energy
-122.2171
eV

Electronic Structure

Indirect band gap
3.0395
eV
Direct band gap
3.0457
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0094
μB

Additional Information

Prototype ID

AB2C2D4E10_4_spg2

Decomposition

Ca5P3HO13 CaPHO4 Co3(PO4)2 H2O

Computed at

2024-04-07 06:17:43

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: agm006306609).

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 agm006306609
data_agm006306609
_cell_length_a     5.53478
_cell_length_b     5.78164
_cell_length_c     6.87807
_cell_angle_alpha  107.64289
_cell_angle_beta   97.11786
_cell_angle_gamma  109.05527
_cell_volume       192.08942
_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
  Ca1 Ca 0.15092 0.29775 0.76412 1.00000
  Ca2 Ca 0.84908 0.70225 0.23588 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  P1 P 0.16611 0.33950 0.24394 1.00000
  P2 P 0.83389 0.66050 0.75606 1.00000
  H1 H 0.42005 0.83025 0.31352 1.00000
  H2 H 0.57995 0.16975 0.68648 1.00000
  H3 H 0.64963 0.12746 0.39917 1.00000
  H4 H 0.35037 0.87254 0.60083 1.00000
  O1 O 0.39663 0.34188 0.13116 1.00000
  O2 O 0.60337 0.65812 0.86884 1.00000
  O3 O 0.90969 0.25681 0.06847 1.00000
  O4 O 0.09031 0.74319 0.93153 1.00000
  O5 O 0.13465 0.16630 0.37680 1.00000
  O6 O 0.86535 0.83370 0.62320 1.00000
  O7 O 0.22098 0.63090 0.38102 1.00000
  O8 O 0.77902 0.36910 0.61898 1.00000
  O9 O 0.42716 0.04714 0.72169 1.00000
  O10 O 0.57284 0.95286 0.27831 1.00000
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