Navigation

HEAS Data Platform · Materials Science Database

Cu5(AsO6)2

Alexandria ALEX

Alex-ID: agm005235633 · Space group: P-1 (#2)

Basic Information

Formula
Cu5(AsO6)2
Alex-ID
agm005235633
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.72
ų
Cell a
6.0789
Å
Cell b
6.1517
Å
Cell c
7.1546
Å
α angle
109.46
°
β angle
98.04
°
γ angle
107.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5(AsO6)2
Cu
5.00 · 26.3%
As
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-1.1099
eV/atom
Corrected total energy
-110.6852
eV
Raw total energy
-102.2577
eV

Electronic Structure

Indirect band gap
0.0293
eV
Direct band gap
0.1538
eV
DOS at Fermi level
3.4397
Total magnetisation
0.9769
μB

Additional Information

Prototype ID

A2B5C12_551_spg2

Decomposition

Cu5O6 Cu2AsO5 CuO5

Computed at

2023-05-07 23:18:09.386074

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: agm005235633).

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 agm005235633
data_agm005235633
_cell_length_a     6.07890
_cell_length_b     6.15168
_cell_length_c     7.15463
_cell_angle_alpha  109.45691
_cell_angle_beta   98.03548
_cell_angle_gamma  107.01723
_cell_volume       232.72325
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.32434 0.00040 0.34378 1.00000
  Cu3 Cu 0.67566 0.99960 0.65622 1.00000
  Cu4 Cu 0.33119 0.50314 0.31758 1.00000
  Cu5 Cu 0.66881 0.49686 0.68242 1.00000
  As1 As 0.18488 0.46314 0.81343 1.00000
  As2 As 0.81512 0.53686 0.18657 1.00000
  O1 O 0.69450 0.82271 0.82144 1.00000
  O2 O 0.30550 0.17729 0.17856 1.00000
  O3 O 0.98990 0.83918 0.21139 1.00000
  O4 O 0.01010 0.16082 0.78861 1.00000
  O5 O 0.00454 0.61249 0.74360 1.00000
  O6 O 0.99546 0.38751 0.25640 1.00000
  O7 O 0.35683 0.81697 0.49916 1.00000
  O8 O 0.64317 0.18303 0.50084 1.00000
  O9 O 0.33347 0.39488 0.62071 1.00000
  O10 O 0.66653 0.60512 0.37929 1.00000
  O11 O 0.65025 0.35896 0.94391 1.00000
  O12 O 0.34975 0.64104 0.05609 1.00000
Get direct link