Navigation

HEAS Data Platform · Materials Science Database

CsIn(SeO5)2

Alexandria ALEX

Alex-ID: agm005287079 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsIn(SeO5)2
Alex-ID
agm005287079
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
501.98
ų
Cell a
8.6384
Å
Cell b
8.6384
Å
Cell c
7.7718
Å
α angle
79.58
°
β angle
79.58
°
γ angle
113.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn(SeO5)2
Cs
2.00 · 7.1%
In
2.00 · 7.1%
Se
4.00 · 14.3%
O
20.00 · 71.4%

Energy & Stability

Energy above hull
0.3599
eV/atom
Formation energy
-1.0435
eV/atom
Corrected total energy
-149.5960
eV
Raw total energy
-135.5502
eV

Electronic Structure

Indirect band gap
0.9005
eV
Direct band gap
0.9085
eV
DOS at Fermi level
-0.1254
Total magnetisation
8.1840
μB

Additional Information

Prototype ID

ABC2D10_47_spg15

Decomposition

CsIn(SeO4)2 In2(SeO4)3 CsO12 SeO2

Computed at

2023-05-11 22:05:35.846569

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: agm005287079).

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 agm005287079
data_agm005287079
_cell_length_a     8.63837
_cell_length_b     8.63837
_cell_length_c     7.77177
_cell_angle_alpha  79.57948
_cell_angle_beta   79.57948
_cell_angle_gamma  113.51922
_cell_volume       501.98016
_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 0.37480 0.62520 0.75000 1.00000
  Cs2 Cs 0.62520 0.37480 0.25000 1.00000
  In1 In 0.83506 0.16494 0.75000 1.00000
  In2 In 0.16494 0.83506 0.25000 1.00000
  Se1 Se 0.38528 0.10316 0.81778 1.00000
  Se2 Se 0.89684 0.61472 0.68222 1.00000
  Se3 Se 0.61472 0.89684 0.18222 1.00000
  Se4 Se 0.10316 0.38528 0.31778 1.00000
  O1 O 0.57269 0.10443 0.70556 1.00000
  O2 O 0.89557 0.42731 0.79444 1.00000
  O3 O 0.42731 0.89557 0.29444 1.00000
  O4 O 0.10443 0.57269 0.20556 1.00000
  O5 O 0.25502 0.89624 0.95429 1.00000
  O6 O 0.10376 0.74498 0.54571 1.00000
  O7 O 0.74498 0.10376 0.04571 1.00000
  O8 O 0.89624 0.25502 0.45429 1.00000
  O9 O 0.42555 0.24568 0.94419 1.00000
  O10 O 0.75432 0.57445 0.55581 1.00000
  O11 O 0.57445 0.75432 0.05581 1.00000
  O12 O 0.24568 0.42555 0.44419 1.00000
  O13 O 0.29658 0.14829 0.65274 1.00000
  O14 O 0.85171 0.70342 0.84726 1.00000
  O15 O 0.70342 0.85171 0.34726 1.00000
  O16 O 0.14829 0.29658 0.15274 1.00000
  O17 O 0.73427 0.88322 0.76618 1.00000
  O18 O 0.11678 0.26573 0.73382 1.00000
  O19 O 0.26573 0.11678 0.23382 1.00000
  O20 O 0.88322 0.73427 0.26618 1.00000
Get direct link