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Cr2CoP2(H2O5)2

Alexandria ALEX

Alex-ID: agm006301587 · Space group: P1 (#1)

Basic Information

Formula
Cr2CoP2(H2O5)2
Alex-ID
agm006301587
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.88
ų
Cell a
5.3592
Å
Cell b
5.4832
Å
Cell c
7.7914
Å
α angle
102.66
°
β angle
107.45
°
γ angle
98.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2CoP2(H2O5)2
Cr
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
0.0512
eV/atom
Formation energy
-2.0334
eV/atom
Corrected total energy
-138.3663
eV
Raw total energy
-125.4434
eV

Electronic Structure

Indirect band gap
1.6724
eV
Direct band gap
1.7271
eV
DOS at Fermi level
0.0000
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB2C2D4E10_15_spg1

Decomposition

CrPH2O5 Co

Computed at

2024-04-22 06:47:22.216416

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: agm006301587).

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 agm006301587
data_agm006301587
_cell_length_a     5.35923
_cell_length_b     5.48319
_cell_length_c     7.79139
_cell_angle_alpha  102.65584
_cell_angle_beta   107.44962
_cell_angle_gamma  98.00198
_cell_volume       207.88428
_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
  Cr1 Cr 0.99215 0.52315 0.50479 1.00000
  Cr2 Cr 0.47983 0.99987 0.98340 1.00000
  Co1 Co 0.91232 0.66507 0.11686 1.00000
  P1 P 0.39524 0.55288 0.21656 1.00000
  P2 P 0.58050 0.44235 0.75243 1.00000
  H1 H 0.07802 0.07290 0.38369 1.00000
  H2 H 0.12401 0.14011 0.20380 1.00000
  H3 H 0.09806 0.09744 0.70211 1.00000
  H4 H 0.91777 0.90680 0.77251 1.00000
  O1 O 0.29350 0.69948 0.06680 1.00000
  O2 O 0.23203 0.61782 0.34930 1.00000
  O3 O 0.67333 0.31710 0.91941 1.00000
  O4 O 0.72384 0.37674 0.61301 1.00000
  O5 O 0.70329 0.64156 0.30913 1.00000
  O6 O 0.31937 0.25836 0.12956 1.00000
  O7 O 0.27250 0.35756 0.65705 1.00000
  O8 O 0.67377 0.74033 0.86004 1.00000
  O9 O 0.07139 0.92705 0.72722 1.00000
  O10 O 0.98407 0.05092 0.25022 1.00000
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