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Cu(SeO3)2

Alexandria ALEX

Alex-ID: agm005686150 · Space group: C2/c (#15)

Basic Information

Formula
Cu(SeO3)2
Alex-ID
agm005686150
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
272.10
ų
Cell a
7.9376
Å
Cell b
6.0387
Å
Cell c
6.0386
Å
α angle
79.61
°
β angle
76.94
°
γ angle
76.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(SeO3)2
Cu
2.00 · 11.1%
Se
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-0.9315
eV/atom
Corrected total energy
-98.5469
eV
Raw total energy
-90.1195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
4.9688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1625_spg15

Decomposition

CuSeO4 SeO2

Computed at

2023-07-12 23:08:12.554237

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: agm005686150).

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 agm005686150
data_agm005686150
_cell_length_a     7.93758
_cell_length_b     6.03866
_cell_length_c     6.03860
_cell_angle_alpha  79.60729
_cell_angle_beta   76.93988
_cell_angle_gamma  76.93812
_cell_volume       272.09950
_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 0.25002 0.08533 0.91468 1.00000
  Cu2 Cu 0.74998 0.91466 0.08532 1.00000
  Se1 Se 0.25681 0.63971 0.73365 1.00000
  Se2 Se 0.24320 0.26637 0.36030 1.00000
  Se3 Se 0.74319 0.36029 0.26636 1.00000
  Se4 Se 0.75680 0.73362 0.63970 1.00000
  O1 O 0.57358 0.63580 0.64182 1.00000
  O2 O 0.92642 0.35813 0.36417 1.00000
  O3 O 0.42642 0.36420 0.35818 1.00000
  O4 O 0.07357 0.64186 0.63583 1.00000
  O5 O 0.80304 0.90377 0.37188 1.00000
  O6 O 0.69695 0.62811 0.09621 1.00000
  O7 O 0.19696 0.09624 0.62812 1.00000
  O8 O 0.30305 0.37189 0.90378 1.00000
  O9 O 0.19940 0.79004 0.97207 1.00000
  O10 O 0.30065 0.02794 0.20997 1.00000
  O11 O 0.80059 0.20996 0.02793 1.00000
  O12 O 0.69936 0.97206 0.79003 1.00000
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