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ZrCu(PO6)2

Alexandria ALEX

Alex-ID: agm005228044 · Space group: P-1 (#2)

Basic Information

Formula
ZrCu(PO6)2
Alex-ID
agm005228044
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
246.59
ų
Cell a
5.4854
Å
Cell b
5.4833
Å
Cell c
9.8312
Å
α angle
96.44
°
β angle
74.66
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu(PO6)2
Zr
1.00 · 6.3%
Cu
1.00 · 6.3%
P
2.00 · 12.5%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-2.1786
eV/atom
Corrected total energy
-117.8841
eV
Raw total energy
-109.4566
eV

Electronic Structure

Indirect band gap
0.3057
eV
Direct band gap
0.3242
eV
DOS at Fermi level
0.6175
Total magnetisation
2.9978
μB

Additional Information

Prototype ID

ABC2D12_16_spg2

Decomposition

CuO5 ZrP2O7

Computed at

2023-05-07 12:07:41.565400

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: agm005228044).

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 agm005228044
data_agm005228044
_cell_length_a     5.48542
_cell_length_b     5.48332
_cell_length_c     9.83124
_cell_angle_alpha  96.43548
_cell_angle_beta   74.66301
_cell_angle_gamma  120.12029
_cell_volume       246.59420
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  P1 P 0.42287 0.67200 0.82224 1.00000
  P2 P 0.57713 0.32800 0.17776 1.00000
  O1 O 0.22910 0.35675 0.86358 1.00000
  O2 O 0.77090 0.64325 0.13642 1.00000
  O3 O 0.83193 0.10733 0.44703 1.00000
  O4 O 0.16807 0.89267 0.55297 1.00000
  O5 O 0.51037 0.71046 0.65795 1.00000
  O6 O 0.48963 0.28954 0.34205 1.00000
  O7 O 0.25773 0.83400 0.88088 1.00000
  O8 O 0.74227 0.16600 0.11912 1.00000
  O9 O 0.75040 0.88104 0.38587 1.00000
  O10 O 0.24960 0.11896 0.61413 1.00000
  O11 O 0.70277 0.79726 0.87375 1.00000
  O12 O 0.29723 0.20274 0.12625 1.00000
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