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In2Cu(Se2O7)2

Alexandria ALEX

Alex-ID: agm010693229 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
In2Cu(Se2O7)2
Alex-ID
agm010693229
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.89
ų
Cell a
5.4384
Å
Cell b
8.2178
Å
Cell c
8.3431
Å
α angle
64.77
°
β angle
73.24
°
γ angle
81.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Cu(Se2O7)2
In
2.00 · 9.5%
Cu
1.00 · 4.8%
Se
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.3387
eV/atom
Corrected total energy
-121.1892
eV
Raw total energy
-111.3572
eV

Electronic Structure

Indirect band gap
0.8074
eV
Direct band gap
0.9368
eV
DOS at Fermi level
-0.1185
Total magnetisation
0.9880
μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

In2Se3O10 CuSeO4

Computed at

2024-04-23 03:08:34.235288

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: agm010693229).

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 agm010693229
data_agm010693229
_cell_length_a     5.43842
_cell_length_b     8.21781
_cell_length_c     8.34313
_cell_angle_alpha  64.76659
_cell_angle_beta   73.23844
_cell_angle_gamma  81.86323
_cell_volume       322.88551
_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
  In1 In 0.33418 0.22594 0.47679 1.00000
  In2 In 0.66582 0.77406 0.52321 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.09503 0.78738 0.78869 1.00000
  Se2 Se 0.90497 0.21262 0.21131 1.00000
  Se3 Se 0.69369 0.29377 0.72106 1.00000
  Se4 Se 0.30631 0.70623 0.27894 1.00000
  O1 O 0.95730 0.16556 0.69461 1.00000
  O2 O 0.04270 0.83444 0.30539 1.00000
  O3 O 0.26459 0.50431 0.45348 1.00000
  O4 O 0.73541 0.49569 0.54652 1.00000
  O5 O 0.44550 0.19083 0.72439 1.00000
  O6 O 0.55450 0.80917 0.27561 1.00000
  O7 O 0.63905 0.29870 0.92840 1.00000
  O8 O 0.36095 0.70130 0.07160 1.00000
  O9 O 0.34069 0.61844 0.79331 1.00000
  O10 O 0.65931 0.38156 0.20669 1.00000
  O11 O 0.86269 0.71012 0.73889 1.00000
  O12 O 0.13731 0.28988 0.26111 1.00000
  O13 O 0.27971 0.93133 0.57593 1.00000
  O14 O 0.72029 0.06867 0.42407 1.00000
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