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InH6C

Alexandria ALEX

Alex-ID: agm071040372 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
InH6C
Alex-ID
agm071040372
Elements
3
Sites
32
Space group
R3 (#146)
Crystal system
trigonal
Volume
281.65
ų
Cell a
6.5551
Å
Cell b
6.5551
Å
Cell c
6.5551
Å
α angle
89.64
°
β angle
89.64
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH6C
In
4.00 · 12.5%
H
24.00 · 75.0%
C
4.00 · 12.5%

Energy & Stability

Energy above hull
0.7451
eV/atom
Formation energy
0.5016
eV/atom
Corrected total energy
-109.6780
eV
Raw total energy
-109.6780
eV

Electronic Structure

Indirect band gap
0.6257
eV
Direct band gap
0.9490
eV
DOS at Fermi level
-0.2234
Total magnetisation
3.9967
μB

Additional Information

Prototype ID

ABC6_1362_spg212

Decomposition

H4C InH2

Computed at

2024-08-07 22:19:03.266757

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: agm071040372).

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 agm071040372
data_agm071040372
_cell_length_a     6.55508
_cell_length_b     6.55508
_cell_length_c     6.55508
_cell_angle_alpha  89.63734
_cell_angle_beta   89.63734
_cell_angle_gamma  89.63734
_cell_volume       281.64926
_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 0.64098 0.14364 0.86352 1.00000
  In2 In 0.86352 0.64098 0.14364 1.00000
  In3 In 0.36892 0.36892 0.36892 1.00000
  In4 In 0.14364 0.86352 0.64098 1.00000
  H1 H 0.75795 0.51354 0.75684 1.00000
  H2 H 0.02971 0.27588 0.04476 1.00000
  H3 H 0.43961 0.82580 0.33695 1.00000
  H4 H 0.03897 0.30525 0.64687 1.00000
  H5 H 0.27588 0.04476 0.02971 1.00000
  H6 H 0.51354 0.75684 0.75795 1.00000
  H7 H 0.22460 0.72670 0.01728 1.00000
  H8 H 0.82580 0.33695 0.43961 1.00000
  H9 H 0.64687 0.03897 0.30525 1.00000
  H10 H 0.33695 0.43961 0.82580 1.00000
  H11 H 0.04476 0.02971 0.27588 1.00000
  H12 H 0.75684 0.75795 0.51354 1.00000
  H13 H 0.11971 0.34347 0.02062 1.00000
  H14 H 0.84297 0.52442 0.67920 1.00000
  H15 H 0.47349 0.75230 0.25494 1.00000
  H16 H 0.01728 0.22460 0.72670 1.00000
  H17 H 0.67920 0.84297 0.52442 1.00000
  H18 H 0.02062 0.11971 0.34347 1.00000
  H19 H 0.72670 0.01728 0.22460 1.00000
  H20 H 0.25494 0.47349 0.75230 1.00000
  H21 H 0.30525 0.64687 0.03897 1.00000
  H22 H 0.75230 0.25494 0.47349 1.00000
  H23 H 0.52442 0.67920 0.84297 1.00000
  H24 H 0.34347 0.02062 0.11971 1.00000
  C1 C 0.10531 0.60573 0.40438 1.00000
  C2 C 0.40438 0.10531 0.60573 1.00000
  C3 C 0.89979 0.89979 0.89979 1.00000
  C4 C 0.60573 0.40438 0.10531 1.00000
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