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CaAsIO2

Alexandria ALEX

Alex-ID: agm002297595 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CaAsIO2
Alex-ID
agm002297595
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
210.96
ų
Cell a
4.1370
Å
Cell b
7.2698
Å
Cell c
7.2373
Å
α angle
104.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAsIO2
I
2.00 · 20.0%
As
2.00 · 20.0%
Ca
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0277
eV/atom
Corrected total energy
-56.5137
eV
Raw total energy
-53.7045
eV

Electronic Structure

Indirect band gap
2.8413
eV
Direct band gap
3.2501
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

CaAsIO2

Computed at

2018-10-14 08:27:55

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: agm002297595).

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 agm002297595
data_agm002297595
_cell_length_a     4.13703
_cell_length_b     7.26979
_cell_length_c     7.23732
_cell_angle_alpha  104.26009
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.95806
_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 0.94122 0.22280 1.00000
  I2 I 0.75000 0.05878 0.77720 1.00000
  As1 As 0.25000 0.37849 0.59370 1.00000
  As2 As 0.75000 0.62151 0.40630 1.00000
  Ca1 Ca 0.25000 0.32714 0.07574 1.00000
  Ca2 Ca 0.75000 0.67286 0.92426 1.00000
  O1 O 0.75000 0.46035 0.57655 1.00000
  O2 O 0.25000 0.53965 0.42345 1.00000
  O3 O 0.75000 0.47856 0.16265 1.00000
  O4 O 0.25000 0.52144 0.83735 1.00000
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