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ZnCuP2O7

Alexandria ALEX

Alex-ID: agm005235075 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ZnCuP2O7
Alex-ID
agm005235075
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
248.92
ų
Cell a
5.4334
Å
Cell b
6.3817
Å
Cell c
7.6483
Å
α angle
98.94
°
β angle
89.06
°
γ angle
108.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCuP2O7
Zn
2.00 · 9.1%
Cu
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.2092
eV/atom
Corrected total energy
-150.5328
eV
Raw total energy
-140.7007
eV

Electronic Structure

Indirect band gap
0.3704
eV
Direct band gap
0.6961
eV
DOS at Fermi level
0.0198
Total magnetisation
1.9970
μB

Additional Information

Prototype ID

ABC2D7_71_spg2

Decomposition

Zn2P2O7 Cu2P2O7

Computed at

2023-05-09 06:21:15.237783

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: agm005235075).

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 agm005235075
data_agm005235075
_cell_length_a     5.43345
_cell_length_b     6.38166
_cell_length_c     7.64834
_cell_angle_alpha  98.94245
_cell_angle_beta   89.06275
_cell_angle_gamma  108.06363
_cell_volume       248.92303
_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 0.67046 0.65880 0.35783 1.00000
  Zn2 Zn 0.32954 0.34120 0.64217 1.00000
  Cu1 Cu 0.71999 0.15726 0.82523 1.00000
  Cu2 Cu 0.28001 0.84274 0.17477 1.00000
  P1 P 0.82244 0.68944 0.90588 1.00000
  P2 P 0.17755 0.31056 0.09412 1.00000
  P3 P 0.77737 0.19872 0.38102 1.00000
  P4 P 0.22263 0.80128 0.61898 1.00000
  O1 O 0.91926 0.69705 0.09652 1.00000
  O2 O 0.08074 0.30295 0.90348 1.00000
  O3 O 0.69587 0.86614 0.88918 1.00000
  O4 O 0.30413 0.13386 0.11082 1.00000
  O5 O 0.64413 0.45100 0.83148 1.00000
  O6 O 0.35587 0.54900 0.16852 1.00000
  O7 O 0.39181 0.64890 0.57338 1.00000
  O8 O 0.60819 0.35110 0.42662 1.00000
  O9 O 0.96947 0.21508 0.52720 1.00000
  O10 O 0.03053 0.78492 0.47280 1.00000
  O11 O 0.91795 0.27485 0.20498 1.00000
  O12 O 0.39413 0.04690 0.67834 1.00000
  O13 O 0.60587 0.95310 0.32166 1.00000
  O14 O 0.08205 0.72515 0.79502 1.00000
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