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In6H7Se

Alexandria ALEX

Alex-ID: agm006556328 · Space group: R3 (#146)

Basic Information

Formula
In6H7Se
Alex-ID
agm006556328
Elements
3
Sites
14
Space group
R3 (#146)
Crystal system
trigonal
Volume
222.93
ų
Cell a
6.9826
Å
Cell b
6.9826
Å
Cell c
6.9826
Å
α angle
56.80
°
β angle
56.80
°
γ angle
56.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6H7Se
In
6.00 · 42.9%
H
7.00 · 50.0%
Se
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2761
eV/atom
Formation energy
0.1869
eV/atom
Corrected total energy
-40.1703
eV
Raw total energy
-40.1703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C7_13_spg146

Decomposition

InH2 In InSe

Computed at

2024-08-14 07:04:15.095383

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: agm006556328).

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 agm006556328
data_agm006556328
_cell_length_a     6.98257
_cell_length_b     6.98257
_cell_length_c     6.98257
_cell_angle_alpha  56.79615
_cell_angle_beta   56.79615
_cell_angle_gamma  56.79615
_cell_volume       222.92943
_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 0.53860 0.33103 0.91773 1.00000
  In2 In 0.06797 0.48741 0.72814 1.00000
  In3 In 0.72814 0.06797 0.48741 1.00000
  In4 In 0.33103 0.91773 0.53860 1.00000
  In5 In 0.91773 0.53860 0.33103 1.00000
  In6 In 0.48741 0.72814 0.06797 1.00000
  H1 H 0.43129 0.26907 0.69595 1.00000
  H2 H 0.07338 0.53755 0.97680 1.00000
  H3 H 0.97680 0.07338 0.53755 1.00000
  H4 H 0.29399 0.29399 0.29399 1.00000
  H5 H 0.26907 0.69595 0.43129 1.00000
  H6 H 0.69595 0.43129 0.26907 1.00000
  H7 H 0.53755 0.97680 0.07338 1.00000
  Se1 Se 0.01557 0.01557 0.01557 1.00000
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