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CdCuPHO5

Alexandria ALEX

Alex-ID: agm006337350 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CdCuPHO5
Alex-ID
agm006337350
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
240.12
ų
Cell a
5.8760
Å
Cell b
6.2124
Å
Cell c
7.0910
Å
α angle
92.72
°
β angle
98.68
°
γ angle
109.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCuPHO5
Cd
2.00 · 11.1%
Cu
2.00 · 11.1%
P
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-1.8348
eV/atom
Corrected total energy
-110.0747
eV
Raw total energy
-103.0518
eV

Electronic Structure

Indirect band gap
0.5518
eV
Direct band gap
0.5859
eV
DOS at Fermi level
-0.2047
Total magnetisation
2.0006
μB

Additional Information

Prototype ID

ABCDE5_75_spg2

Decomposition

Cd2Cu(PO4)2 CuO H2O

Computed at

2024-04-22 11:43:30.656918

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: agm006337350).

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 agm006337350
data_agm006337350
_cell_length_a     5.87597
_cell_length_b     6.21242
_cell_length_c     7.09096
_cell_angle_alpha  92.71504
_cell_angle_beta   98.68101
_cell_angle_gamma  109.34322
_cell_volume       240.11987
_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
  Cd1 Cd 0.58333 0.21930 0.68375 1.00000
  Cd2 Cd 0.41667 0.78070 0.31625 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  P1 P 0.54384 0.31903 0.21862 1.00000
  P2 P 0.45616 0.68097 0.78138 1.00000
  H1 H 0.10151 0.28915 0.75088 1.00000
  H2 H 0.89849 0.71085 0.24912 1.00000
  O1 O 0.35323 0.43163 0.67931 1.00000
  O2 O 0.64677 0.56837 0.32069 1.00000
  O3 O 0.95982 0.23375 0.82233 1.00000
  O4 O 0.04018 0.76625 0.17767 1.00000
  O5 O 0.26300 0.24917 0.15701 1.00000
  O6 O 0.73700 0.75083 0.84299 1.00000
  O7 O 0.61102 0.16066 0.36647 1.00000
  O8 O 0.38898 0.83934 0.63353 1.00000
  O9 O 0.67042 0.30283 0.04268 1.00000
  O10 O 0.32958 0.69717 0.95732 1.00000
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