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CsBa2InO4

Alexandria ALEX

Alex-ID: agm004775697 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsBa2InO4
Alex-ID
agm004775697
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
363.46
ų
Cell a
3.8399
Å
Cell b
7.2423
Å
Cell c
13.5548
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa2InO4
Cs
2.00 · 12.5%
Ba
4.00 · 25.0%
In
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-2.3096
eV/atom
Corrected total energy
-91.5621
eV
Raw total energy
-85.9438
eV

Electronic Structure

Indirect band gap
1.3654
eV
Direct band gap
1.6832
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0096
μB

Additional Information

Prototype ID

ABC2D4_514_spg63

Decomposition

Ba3In2O6 Cs3InO3 BaO

Computed at

2022-07-18 19:53:21.441023

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: agm004775697).

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 agm004775697
data_agm004775697
_cell_length_a     3.83987
_cell_length_b     7.24230
_cell_length_c     13.55476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.37291
_cell_volume       363.46428
_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 0.08635 0.17271 0.75000 1.00000
  Cs2 Cs 0.91365 0.82729 0.25000 1.00000
  Ba1 Ba 0.37146 0.74292 0.53255 1.00000
  Ba2 Ba 0.62854 0.25708 0.03255 1.00000
  Ba3 Ba 0.62854 0.25708 0.46745 1.00000
  Ba4 Ba 0.37146 0.74292 0.96745 1.00000
  In1 In 0.81763 0.63526 0.75000 1.00000
  In2 In 0.18237 0.36474 0.25000 1.00000
  O1 O 0.25349 0.50698 0.11767 1.00000
  O2 O 0.74651 0.49302 0.61767 1.00000
  O3 O 0.74651 0.49302 0.88233 1.00000
  O4 O 0.25349 0.50698 0.38233 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.39604 0.79209 0.75000 1.00000
  O8 O 0.60396 0.20791 0.25000 1.00000
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