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In(CO3)2

Alexandria ALEX

Alex-ID: agm005686719 · Space group: C2/c (#15)

Basic Information

Formula
In(CO3)2
Alex-ID
agm005686719
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
237.40
ų
Cell a
6.5362
Å
Cell b
6.4120
Å
Cell c
6.4120
Å
α angle
86.62
°
β angle
70.19
°
γ angle
70.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(CO3)2
In
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-1.6311
eV/atom
Corrected total energy
-131.2930
eV
Raw total energy
-122.8655
eV

Electronic Structure

Indirect band gap
0.3838
eV
Direct band gap
0.4088
eV
DOS at Fermi level
0.1673
Total magnetisation
2.0796
μB

Additional Information

Prototype ID

AB2C6_1419_spg15

Decomposition

InCO5 In2O3 CO2

Computed at

2023-07-06 15:36:56.352132

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: agm005686719).

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 agm005686719
data_agm005686719
_cell_length_a     6.53624
_cell_length_b     6.41197
_cell_length_c     6.41197
_cell_angle_alpha  86.61765
_cell_angle_beta   70.19223
_cell_angle_gamma  70.19221
_cell_volume       237.39529
_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 0.25000 0.09302 0.90698 1.00000
  In2 In 0.75000 0.90698 0.09302 1.00000
  C1 C 0.28890 0.59785 0.87421 1.00000
  C2 C 0.21110 0.12579 0.40215 1.00000
  C3 C 0.71110 0.40215 0.12579 1.00000
  C4 C 0.78890 0.87421 0.59785 1.00000
  O1 O 0.49538 0.56543 0.76781 1.00000
  O2 O 0.00462 0.23219 0.43457 1.00000
  O3 O 0.50462 0.43457 0.23219 1.00000
  O4 O 0.99538 0.76781 0.56543 1.00000
  O5 O 0.70052 0.91314 0.44061 1.00000
  O6 O 0.79948 0.55939 0.08686 1.00000
  O7 O 0.29948 0.08686 0.55939 1.00000
  O8 O 0.20052 0.44061 0.91314 1.00000
  O9 O 0.13923 0.80018 0.95881 1.00000
  O10 O 0.36077 0.04119 0.19982 1.00000
  O11 O 0.86077 0.19982 0.04119 1.00000
  O12 O 0.63923 0.95881 0.80018 1.00000
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