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CsIn3Fe2Si2(HO6)2

Alexandria ALEX

Alex-ID: agm006256013 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsIn3Fe2Si2(HO6)2
Alex-ID
agm006256013
Elements
6
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
325.17
ų
Cell a
5.7030
Å
Cell b
5.7489
Å
Cell c
11.5888
Å
α angle
95.57
°
β angle
94.07
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn3Fe2Si2(HO6)2
Cs
1.00 · 4.5%
In
3.00 · 13.6%
Fe
2.00 · 9.1%
Si
2.00 · 9.1%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-2.2139
eV/atom
Corrected total energy
-151.6207
eV
Raw total energy
-137.7272
eV

Electronic Structure

Indirect band gap
1.7263
eV
Direct band gap
1.7714
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0018
μB

Additional Information

Prototype ID

AB2C2D2E3F12_0_spg1

Decomposition

CsFeSiO4 InHO2 Fe2SiO4 Cs2Fe(Si2O5)2 InO In2O3

Computed at

2024-05-11 13:23:46.913231

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: agm006256013).

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 agm006256013
data_agm006256013
_cell_length_a     5.70297
_cell_length_b     5.74890
_cell_length_c     11.58884
_cell_angle_alpha  95.56964
_cell_angle_beta   94.06972
_cell_angle_gamma  119.75195
_cell_volume       325.17255
_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 0.00075 0.00349 0.99959 1.00000
  In1 In 0.82309 0.16305 0.49767 1.00000
  In2 In 0.26457 0.58786 0.76175 1.00000
  In3 In 0.74155 0.42301 0.23687 1.00000
  Fe1 Fe 0.16529 0.82691 0.50338 1.00000
  Fe2 Fe 0.49681 0.49785 0.49976 1.00000
  Si1 Si 0.58992 0.24492 0.75872 1.00000
  Si2 Si 0.41519 0.76047 0.24046 1.00000
  H1 H 0.88340 0.91960 0.67806 1.00000
  H2 H 0.10934 0.07019 0.32509 1.00000
  O1 O 0.85846 0.87135 0.59316 1.00000
  O2 O 0.13669 0.11400 0.41027 1.00000
  O3 O 0.89639 0.29841 0.80304 1.00000
  O4 O 0.36630 0.98119 0.81377 1.00000
  O5 O 0.11041 0.70948 0.19517 1.00000
  O6 O 0.64460 0.02841 0.18969 1.00000
  O7 O 0.20253 0.53003 0.57994 1.00000
  O8 O 0.52961 0.18609 0.61108 1.00000
  O9 O 0.78948 0.46863 0.41798 1.00000
  O10 O 0.47087 0.80824 0.38825 1.00000
  O11 O 0.57001 0.51067 0.81011 1.00000
  O12 O 0.43479 0.49618 0.18617 1.00000
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