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CdSbIO2

Alexandria ALEX

Alex-ID: agm002297598 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CdSbIO2
Alex-ID
agm002297598
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
217.28
ų
Cell a
4.0906
Å
Cell b
7.0116
Å
Cell c
7.7936
Å
α angle
103.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSbIO2
I
2.00 · 20.0%
Sb
2.00 · 20.0%
O
4.00 · 40.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.3288
eV/atom
Corrected total energy
-46.3126
eV
Raw total energy
-43.5035
eV

Electronic Structure

Indirect band gap
1.4799
eV
Direct band gap
1.8184
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

Cd6SbO8 Sb2O3 CdI2 Cd

Computed at

2018-10-14 09:42:17

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: agm002297598).

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 agm002297598
data_agm002297598
_cell_length_a     4.09061
_cell_length_b     7.01164
_cell_length_c     7.79358
_cell_angle_alpha  103.58644
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.27944
_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
  I1 I 0.25000 0.95882 0.20599 1.00000
  I2 I 0.75000 0.04118 0.79401 1.00000
  Sb1 Sb 0.25000 0.35636 0.59880 1.00000
  Sb2 Sb 0.75000 0.64364 0.40120 1.00000
  O1 O 0.25000 0.52608 0.85007 1.00000
  O2 O 0.75000 0.47392 0.14993 1.00000
  O3 O 0.75000 0.46629 0.58544 1.00000
  O4 O 0.25000 0.53371 0.41456 1.00000
  Cd1 Cd 0.75000 0.67644 0.93380 1.00000
  Cd2 Cd 0.25000 0.32356 0.06620 1.00000
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