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In2Co3As3O14

Alexandria ALEX

Alex-ID: agm009346771 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In2Co3As3O14
Alex-ID
agm009346771
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.74
ų
Cell a
6.8816
Å
Cell b
6.8816
Å
Cell c
6.8926
Å
α angle
60.43
°
β angle
60.43
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Co3As3O14
In
2.00 · 9.1%
Co
3.00 · 13.6%
As
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-1.6381
eV/atom
Corrected total energy
-146.3113
eV
Raw total energy
-130.8572
eV

Electronic Structure

Indirect band gap
0.8769
eV
Direct band gap
1.0459
eV
DOS at Fermi level
-0.0254
Total magnetisation
9.8846
μB

Additional Information

Prototype ID

A2B3C3D14_12_spg12

Decomposition

Co3(AsO4)2 InAsO4 Co3O4

Computed at

2024-05-10 08:54:17.849973

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: agm009346771).

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 agm009346771
data_agm009346771
_cell_length_a     6.88156
_cell_length_b     6.88156
_cell_length_c     6.89256
_cell_angle_alpha  60.42760
_cell_angle_beta   60.42760
_cell_angle_gamma  60.25768
_cell_volume       232.73679
_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 0.00000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  O1 O 0.88002 0.88002 0.87418 1.00000
  O2 O 0.11998 0.11998 0.12582 1.00000
  O3 O 0.58345 0.58345 0.15499 1.00000
  O4 O 0.17747 0.17747 0.58081 1.00000
  O5 O 0.58188 0.15512 0.58586 1.00000
  O6 O 0.17877 0.58269 0.17782 1.00000
  O7 O 0.58269 0.17877 0.17782 1.00000
  O8 O 0.15512 0.58188 0.58586 1.00000
  O9 O 0.41655 0.41655 0.84501 1.00000
  O10 O 0.82253 0.82253 0.41919 1.00000
  O11 O 0.41812 0.84488 0.41414 1.00000
  O12 O 0.82123 0.41731 0.82218 1.00000
  O13 O 0.41731 0.82123 0.82218 1.00000
  O14 O 0.84488 0.41812 0.41414 1.00000
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