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CsInH2CO5

Alexandria ALEX

Alex-ID: agm007377552 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsInH2CO5
Alex-ID
agm007377552
Elements
5
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
289.22
ų
Cell a
7.2615
Å
Cell b
7.2615
Å
Cell c
6.5678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInH2CO5
Cs
2.00 · 10.0%
In
2.00 · 10.0%
H
4.00 · 20.0%
C
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.8520
eV/atom
Corrected total energy
-125.2811
eV
Raw total energy
-118.2581
eV

Electronic Structure

Indirect band gap
3.0713
eV
Direct band gap
3.0713
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2E5_16_spg63

Decomposition

InHO2 CsHCO3

Computed at

2024-04-07 01:54:23

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: agm007377552).

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 agm007377552
data_agm007377552
_cell_length_a     7.26153
_cell_length_b     7.26153
_cell_length_c     6.56778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.36941
_cell_volume       289.22414
_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 0.83901 0.16099 0.25000 1.00000
  Cs2 Cs 0.16099 0.83901 0.75000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  H1 H 0.70298 0.87390 0.75000 1.00000
  H2 H 0.29702 0.12610 0.25000 1.00000
  H3 H 0.12610 0.29702 0.75000 1.00000
  H4 H 0.87390 0.70298 0.25000 1.00000
  C1 C 0.71823 0.28177 0.75000 1.00000
  C2 C 0.28177 0.71823 0.25000 1.00000
  O1 O 0.27115 0.31481 0.75000 1.00000
  O2 O 0.72885 0.68519 0.25000 1.00000
  O3 O 0.68519 0.72885 0.75000 1.00000
  O4 O 0.31481 0.27115 0.25000 1.00000
  O5 O 0.66785 0.33215 0.57608 1.00000
  O6 O 0.33215 0.66785 0.07608 1.00000
  O7 O 0.66785 0.33215 0.92392 1.00000
  O8 O 0.33215 0.66785 0.42392 1.00000
  O9 O 0.81862 0.18138 0.75000 1.00000
  O10 O 0.18138 0.81862 0.25000 1.00000
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