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CsIn3Fe2Ge2(HO6)2

Alexandria ALEX

Alex-ID: agm006256015 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsIn3Fe2Ge2(HO6)2
Alex-ID
agm006256015
Elements
6
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
339.34
ų
Cell a
5.7552
Å
Cell b
5.8017
Å
Cell c
11.8638
Å
α angle
95.28
°
β angle
94.16
°
γ angle
119.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn3Fe2Ge2(HO6)2
Cs
1.00 · 4.5%
In
3.00 · 13.6%
Fe
2.00 · 9.1%
Ge
2.00 · 9.1%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.9136
eV/atom
Corrected total energy
-143.4020
eV
Raw total energy
-129.5085
eV

Electronic Structure

Indirect band gap
1.3585
eV
Direct band gap
1.4184
eV
DOS at Fermi level
-0.0011
Total magnetisation
8.0012
μB

Additional Information

Prototype ID

AB2C2D2E3F12_0_spg1

Decomposition

CsH7O4 InHO2 Cs6In2Fe2Ge9O26 In2O3 Fe2GeO4

Computed at

2024-02-20 15:04:56

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: agm006256015).

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 agm006256015
data_agm006256015
_cell_length_a     5.75520
_cell_length_b     5.80171
_cell_length_c     11.86379
_cell_angle_alpha  95.27727
_cell_angle_beta   94.16214
_cell_angle_gamma  119.72398
_cell_volume       339.33823
_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 0.99917 0.00345 0.99968 1.00000
  In1 In 0.82846 0.16595 0.49852 1.00000
  In2 In 0.26278 0.58692 0.75799 1.00000
  In3 In 0.74147 0.42356 0.24097 1.00000
  Fe1 Fe 0.16416 0.82511 0.50196 1.00000
  Fe2 Fe 0.49837 0.49821 0.49992 1.00000
  Ge1 Ge 0.58873 0.24499 0.75719 1.00000
  Ge2 Ge 0.41388 0.75998 0.24232 1.00000
  H1 H 0.88630 0.91262 0.67347 1.00000
  H2 H 0.10774 0.07821 0.32877 1.00000
  O1 O 0.85985 0.86935 0.59024 1.00000
  O2 O 0.13725 0.11735 0.41220 1.00000
  O3 O 0.90944 0.28678 0.80278 1.00000
  O4 O 0.34286 0.96811 0.81479 1.00000
  O5 O 0.09522 0.71985 0.19485 1.00000
  O6 O 0.66724 0.04114 0.18961 1.00000
  O7 O 0.20279 0.52914 0.57992 1.00000
  O8 O 0.52549 0.18479 0.60181 1.00000
  O9 O 0.79205 0.46905 0.41847 1.00000
  O10 O 0.47294 0.80833 0.39782 1.00000
  O11 O 0.58103 0.53513 0.81120 1.00000
  O12 O 0.42279 0.47201 0.18554 1.00000
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