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Cs2YInO4

Alexandria ALEX

Alex-ID: agm004767828 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2YInO4
Alex-ID
agm004767828
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
453.22
ų
Cell a
5.9180
Å
Cell b
7.4052
Å
Cell c
11.6633
Å
α angle
84.18
°
β angle
75.30
°
γ angle
66.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YInO4
Cs
4.00 · 25.0%
Y
2.00 · 12.5%
In
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2779
eV/atom
Formation energy
-2.1344
eV/atom
Corrected total energy
-95.7064
eV
Raw total energy
-90.0881
eV

Electronic Structure

Indirect band gap
2.0802
eV
Direct band gap
2.1759
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

CsInO2 Cs3InO3 Y2O3

Computed at

2022-07-19 05:09:15.023719

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: agm004767828).

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 agm004767828
data_agm004767828
_cell_length_a     5.91799
_cell_length_b     7.40516
_cell_length_c     11.66334
_cell_angle_alpha  84.18163
_cell_angle_beta   75.30339
_cell_angle_gamma  66.44770
_cell_volume       453.22117
_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
  Cs1 Cs 0.18312 0.00000 0.63377 1.00000
  Cs2 Cs 0.81688 1.00000 0.36623 1.00000
  Cs3 Cs 0.56688 0.50000 0.86623 1.00000
  Cs4 Cs 0.93312 0.50000 0.13377 1.00000
  Y1 Y 0.75000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  O1 O 0.30145 0.82179 0.08469 1.00000
  O2 O 0.20793 0.17821 0.91531 1.00000
  O3 O 0.87676 0.82179 0.91531 1.00000
  O4 O 0.61386 0.17821 0.08469 1.00000
  O5 O 0.44855 0.67821 0.41531 1.00000
  O6 O 0.54207 0.32179 0.58469 1.00000
  O7 O 0.87324 0.67821 0.58469 1.00000
  O8 O 0.13614 0.32179 0.41531 1.00000
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