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ZnCuPHO5

Alexandria ALEX

Alex-ID: agm006337149 · Space group: P-1 (#2)

Basic Information

Formula
ZnCuPHO5
Alex-ID
agm006337149
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.38
ų
Cell a
5.4082
Å
Cell b
5.7640
Å
Cell c
7.4241
Å
α angle
92.71
°
β angle
101.11
°
γ angle
102.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCuPHO5
Zn
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
0.0229
eV/atom
Formation energy
-1.8985
eV/atom
Corrected total energy
-111.9303
eV
Raw total energy
-104.9074
eV

Electronic Structure

Indirect band gap
0.2372
eV
Direct band gap
0.3431
eV
DOS at Fermi level
0.9355
Total magnetisation
2.0052
μB

Additional Information

Prototype ID

ABCDE5_75_spg2

Decomposition

Cu9P4(HO10)2 CuO Zn3(PO4)2 H2O

Computed at

2024-05-14 02:25:14.112867

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: agm006337149).

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 agm006337149
data_agm006337149
_cell_length_a     5.40820
_cell_length_b     5.76404
_cell_length_c     7.42408
_cell_angle_alpha  92.70723
_cell_angle_beta   101.10891
_cell_angle_gamma  102.89922
_cell_volume       220.37651
_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
  Zn1 Zn 0.59068 0.20446 0.64930 1.00000
  Zn2 Zn 0.40932 0.79554 0.35070 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  P1 P 0.55003 0.31930 0.22684 1.00000
  P2 P 0.44997 0.68070 0.77316 1.00000
  H1 H 0.08771 0.27582 0.74064 1.00000
  H2 H 0.91229 0.72418 0.25936 1.00000
  O1 O 0.36626 0.41864 0.67894 1.00000
  O2 O 0.63374 0.58136 0.32106 1.00000
  O3 O 0.93879 0.23172 0.80480 1.00000
  O4 O 0.06121 0.76828 0.19520 1.00000
  O5 O 0.25457 0.26021 0.14899 1.00000
  O6 O 0.74543 0.73979 0.85101 1.00000
  O7 O 0.60753 0.14588 0.38041 1.00000
  O8 O 0.39247 0.85412 0.61959 1.00000
  O9 O 0.70493 0.28696 0.07858 1.00000
  O10 O 0.29507 0.71304 0.92142 1.00000
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