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In2H7O2

Alexandria ALEX

Alex-ID: agm006328014 · Space group: P-1 (#2)

Basic Information

Formula
In2H7O2
Alex-ID
agm006328014
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
144.07
ų
Cell a
6.0549
Å
Cell b
3.3017
Å
Cell c
8.0399
Å
α angle
96.47
°
β angle
100.48
°
γ angle
111.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H7O2
In
2.00 · 18.2%
H
7.00 · 63.6%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
-0.5316
eV/atom
Corrected total energy
-43.9816
eV
Raw total energy
-42.5771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_512_spg12

Decomposition

H4O H2O In

Computed at

2024-08-13 17:42:27.921339

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: agm006328014).

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 agm006328014
data_agm006328014
_cell_length_a     6.05495
_cell_length_b     3.30167
_cell_length_c     8.03987
_cell_angle_alpha  96.46618
_cell_angle_beta   100.47550
_cell_angle_gamma  111.61473
_cell_volume       144.07265
_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
  In1 In 0.69324 0.33457 0.40727 1.00000
  In2 In 0.30676 0.66543 0.59273 1.00000
  H1 H 0.11068 0.37975 0.21484 1.00000
  H2 H 0.68754 0.74177 0.85857 1.00000
  H3 H 0.88932 0.62025 0.78516 1.00000
  H4 H 0.31246 0.25823 0.14143 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.05554 0.48101 0.36441 1.00000
  H7 H 0.94446 0.51899 0.63559 1.00000
  O1 O 0.16294 0.31300 0.10198 1.00000
  O2 O 0.83706 0.68700 0.89802 1.00000
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