Navigation

HEAS Data Platform · Materials Science Database

Cu2IO8

Alexandria ALEX

Alex-ID: agm005261063 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Cu2IO8
Alex-ID
agm005261063
Elements
3
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
270.88
ų
Cell a
5.0312
Å
Cell b
5.7365
Å
Cell c
9.6071
Å
α angle
77.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2IO8
Cu
4.00 · 18.2%
I
2.00 · 9.1%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.4104
eV/atom
Formation energy
-0.3441
eV/atom
Corrected total energy
-106.6409
eV
Raw total energy
-95.4043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
10.1997
Total magnetisation
8.3519
μB

Additional Information

Prototype ID

AB2C8_1283_spg4

Decomposition

CuIO4 CuO5 Cu5O6

Computed at

2023-05-09 07:34:02.615006

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: agm005261063).

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 agm005261063
data_agm005261063
_cell_length_a     5.03119
_cell_length_b     5.73646
_cell_length_c     9.60707
_cell_angle_alpha  77.67262
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.87883
_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 0.94961 0.81605 0.60058 1.00000
  Cu2 Cu 0.44961 0.18395 0.39942 1.00000
  Cu3 Cu 0.99310 0.15377 0.89229 1.00000
  Cu4 Cu 0.49310 0.84623 0.10771 1.00000
  I1 I 0.46810 0.88201 0.76291 1.00000
  I2 I 0.96810 0.11799 0.23709 1.00000
  O1 O 0.12638 0.98757 0.42840 1.00000
  O2 O 0.62638 0.01243 0.57160 1.00000
  O3 O 0.86037 0.26671 0.04910 1.00000
  O4 O 0.36037 0.73329 0.95090 1.00000
  O5 O 0.77305 0.34083 0.31332 1.00000
  O6 O 0.27305 0.65917 0.68668 1.00000
  O7 O 0.14139 0.84563 0.18504 1.00000
  O8 O 0.64139 0.15437 0.81496 1.00000
  O9 O 0.27488 0.31112 0.22160 1.00000
  O10 O 0.77488 0.68888 0.77840 1.00000
  O11 O 0.64990 0.92032 0.27382 1.00000
  O12 O 0.14990 0.07968 0.72618 1.00000
  O13 O 0.86840 0.54401 0.52125 1.00000
  O14 O 0.36840 0.45599 0.47875 1.00000
  O15 O 0.81581 0.79408 0.04137 1.00000
  O16 O 0.31581 0.20592 0.95863 1.00000
Get direct link