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Cd2InO6

Alexandria ALEX

Alex-ID: agm097735236 · Space group: P1 (#1)

Basic Information

Formula
Cd2InO6
Alex-ID
agm097735236
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
156.59
ų
Cell a
4.3223
Å
Cell b
3.9026
Å
Cell c
9.6848
Å
α angle
83.82
°
β angle
74.69
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2InO6
Cd
2.00 · 22.2%
In
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-1.1984
eV/atom
Corrected total energy
-45.1514
eV
Raw total energy
-40.9377
eV

Electronic Structure

Indirect band gap
0.0544
eV
Direct band gap
0.0569
eV
DOS at Fermi level
2.0181
Total magnetisation
0.9620
μB

Additional Information

Prototype ID

AB2C6_3998_spg1

Decomposition

CdIn2O4 CdO4 CdO

Computed at

2025-04-07 04:28:28

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: agm097735236).

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 agm097735236
data_agm097735236
_cell_length_a     4.32234
_cell_length_b     3.90261
_cell_length_c     9.68476
_cell_angle_alpha  83.81851
_cell_angle_beta   74.69185
_cell_angle_gamma  89.91632
_cell_volume       156.59199
_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
  Cd1 Cd 0.08843 0.96535 0.09785 1.00000
  Cd2 Cd 0.31627 0.83439 0.59705 1.00000
  In1 In 0.48410 0.41741 0.27586 1.00000
  O1 O 0.62898 0.86347 0.83420 1.00000
  O2 O 0.35235 0.35968 0.49952 1.00000
  O3 O 0.54401 0.94388 0.17715 1.00000
  O4 O 0.31236 0.94598 0.84916 1.00000
  O5 O 0.02139 0.43292 0.21359 1.00000
  O6 O 0.75210 0.73692 0.70562 1.00000
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