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CaInO3

Alexandria ALEX

Alex-ID: agm002170953 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
CaInO3
Alex-ID
agm002170953
Elements
3
Sites
30
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
451.38
ų
Cell a
6.4863
Å
Cell b
6.4863
Å
Cell c
12.3887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInO3
Ca
6.00 · 20.0%
O
18.00 · 60.0%
In
6.00 · 20.0%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
-2.1969
eV/atom
Corrected total energy
-183.7850
eV
Raw total energy
-171.1438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
31.3767
Total magnetisation
6.0010
μB

Additional Information

Prototype ID

ABC3_176_spg63

Decomposition

CaO8 CaIn2O4 CaO

Computed at

2017-04-11 00:47:25

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: agm002170953).

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 agm002170953
data_agm002170953
_cell_length_a     6.48625
_cell_length_b     6.48625
_cell_length_c     12.38873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       451.38272
_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
  Ca1 Ca 0.00000 0.00000 0.73580 1.00000
  Ca2 Ca 0.00000 0.00000 0.23580 1.00000
  Ca3 Ca 0.66667 0.33333 0.75422 1.00000
  Ca4 Ca 0.33333 0.66667 0.25422 1.00000
  Ca5 Ca 0.66667 0.33333 0.25422 1.00000
  Ca6 Ca 0.33333 0.66667 0.75422 1.00000
  O1 O 0.68208 0.68208 0.82949 1.00000
  O2 O 0.68208 0.00000 0.32949 1.00000
  O3 O 0.00000 0.68208 0.32949 1.00000
  O4 O 0.00000 0.31792 0.82949 1.00000
  O5 O 0.31792 0.00000 0.82949 1.00000
  O6 O 0.31792 0.31792 0.32949 1.00000
  O7 O 0.35000 0.35000 0.66569 1.00000
  O8 O 0.35000 0.00000 0.16569 1.00000
  O9 O 0.00000 0.35000 0.16569 1.00000
  O10 O 0.00000 0.65000 0.66569 1.00000
  O11 O 0.65000 0.00000 0.66569 1.00000
  O12 O 0.65000 0.65000 0.16569 1.00000
  O13 O 0.00000 0.00000 0.51928 1.00000
  O14 O 0.00000 0.00000 0.01928 1.00000
  O15 O 0.66667 0.33333 0.98530 1.00000
  O16 O 0.33333 0.66667 0.48530 1.00000
  O17 O 0.66667 0.33333 0.48530 1.00000
  O18 O 0.33333 0.66667 0.98530 1.00000
  In1 In 0.66795 0.66795 0.99771 1.00000
  In2 In 0.66795 0.00000 0.49771 1.00000
  In3 In 0.00000 0.66795 0.49771 1.00000
  In4 In 0.00000 0.33205 0.99771 1.00000
  In5 In 0.33205 0.00000 0.99771 1.00000
  In6 In 0.33205 0.33205 0.49771 1.00000
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