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In4H12C15O31

Alexandria ALEX

Alex-ID: agm005239074 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
In4H12C15O31
Alex-ID
agm005239074
Elements
4
Sites
62
Space group
Im-3 (#204)
Crystal system
cubic
Volume
938.89
ų
Cell a
10.6843
Å
Cell b
10.6843
Å
Cell c
10.6843
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4H12C15O31
In
4.00 · 6.5%
H
12.00 · 19.4%
C
15.00 · 24.2%
O
31.00 · 50.0%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
-1.3668
eV/atom
Corrected total energy
-426.7572
eV
Raw total energy
-404.9862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1294
Total magnetisation
1.9795
μB

Additional Information

Prototype ID

A4B12C15D31_0_spg204

Decomposition

In(HO)3 C CO2

Computed at

2023-05-30 05:11:04.907881

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: agm005239074).

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 agm005239074
data_agm005239074
_cell_length_a     10.68430
_cell_length_b     10.68430
_cell_length_c     10.68430
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       938.89457
_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 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.50000 0.50000 0.50000 1.00000
  H1 H 0.78163 0.47326 0.69162 1.00000
  H2 H 0.21837 0.90999 0.69162 1.00000
  H3 H 0.78163 0.09001 0.30838 1.00000
  H4 H 0.21837 0.52674 0.30838 1.00000
  H5 H 0.47326 0.69162 0.78163 1.00000
  H6 H 0.90999 0.69162 0.21837 1.00000
  H7 H 0.09001 0.30838 0.78163 1.00000
  H8 H 0.52674 0.30838 0.21837 1.00000
  H9 H 0.69162 0.78163 0.47326 1.00000
  H10 H 0.69162 0.21837 0.90999 1.00000
  H11 H 0.30838 0.78163 0.09001 1.00000
  H12 H 0.30838 0.21837 0.52674 1.00000
  C1 C 0.73285 0.49964 0.76679 1.00000
  C2 C 0.26715 0.03395 0.76679 1.00000
  C3 C 0.73285 0.96605 0.23321 1.00000
  C4 C 0.26715 0.50036 0.23321 1.00000
  C5 C 0.49964 0.76679 0.73285 1.00000
  C6 C 0.03395 0.76679 0.26715 1.00000
  C7 C 0.96605 0.23321 0.73285 1.00000
  C8 C 0.50036 0.23321 0.26715 1.00000
  C9 C 0.76679 0.73285 0.49964 1.00000
  C10 C 0.76679 0.26715 0.03395 1.00000
  C11 C 0.23321 0.73285 0.96605 1.00000
  C12 C 0.23321 0.26715 0.50036 1.00000
  C13 C 0.00000 0.50000 0.50000 1.00000
  C14 C 0.50000 0.50000 0.00000 1.00000
  C15 C 0.50000 0.00000 0.50000 1.00000
  O1 O 0.79493 0.51488 0.89921 1.00000
  O2 O 0.20507 0.10428 0.71995 1.00000
  O3 O 0.61567 0.89572 0.10079 1.00000
  O4 O 0.38433 0.48512 0.28005 1.00000
  O5 O 0.51488 0.89921 0.79493 1.00000
  O6 O 0.10428 0.71995 0.20507 1.00000
  O7 O 0.89572 0.10079 0.61567 1.00000
  O8 O 0.48512 0.28005 0.38433 1.00000
  O9 O 0.89921 0.79493 0.51488 1.00000
  O10 O 0.71995 0.20507 0.10428 1.00000
  O11 O 0.10079 0.61567 0.89572 1.00000
  O12 O 0.28005 0.38433 0.48512 1.00000
  O13 O 0.20507 0.48512 0.10079 1.00000
  O14 O 0.79493 0.89572 0.28005 1.00000
  O15 O 0.38433 0.10428 0.89921 1.00000
  O16 O 0.61567 0.51488 0.71995 1.00000
  O17 O 0.48512 0.10079 0.20507 1.00000
  O18 O 0.89572 0.28005 0.79493 1.00000
  O19 O 0.10428 0.89921 0.38433 1.00000
  O20 O 0.51488 0.71995 0.61567 1.00000
  O21 O 0.10079 0.20507 0.48512 1.00000
  O22 O 0.28005 0.79493 0.89572 1.00000
  O23 O 0.89921 0.38433 0.10428 1.00000
  O24 O 0.71995 0.61567 0.51488 1.00000
  O25 O 0.90470 0.40470 0.50000 1.00000
  O26 O 0.09530 0.59530 0.50000 1.00000
  O27 O 0.40470 0.50000 0.90470 1.00000
  O28 O 0.59530 0.50000 0.09530 1.00000
  O29 O 0.50000 0.90470 0.40470 1.00000
  O30 O 0.50000 0.09530 0.59530 1.00000
  O31 O 0.00000 0.00000 0.00000 1.00000
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