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InGeH6

Alexandria ALEX

Alex-ID: agm079356506 · Space group: P1 (#1)

Basic Information

Formula
InGeH6
Alex-ID
agm079356506
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.91
ų
Cell a
3.8652
Å
Cell b
4.3569
Å
Cell c
7.1578
Å
α angle
81.81
°
β angle
75.58
°
γ angle
66.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGeH6
In
1.00 · 12.5%
Ge
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2406
eV/atom
Formation energy
0.1889
eV/atom
Corrected total energy
-25.3143
eV
Raw total energy
-25.3143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_25_spg2

Decomposition

GeH8 In Ge

Computed at

2025-06-26 00:51:42

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: agm079356506).

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 agm079356506
data_agm079356506
_cell_length_a     3.86517
_cell_length_b     4.35686
_cell_length_c     7.15783
_cell_angle_alpha  81.80557
_cell_angle_beta   75.58236
_cell_angle_gamma  66.47293
_cell_volume       106.91076
_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 0.66007 0.83919 0.94338 1.00000
  Ge1 Ge 0.46359 0.19082 0.41291 1.00000
  H1 H 0.11024 0.21036 0.57306 1.00000
  H2 H 0.59624 0.21537 0.78082 1.00000
  H3 H 0.17367 0.75080 0.99575 1.00000
  H4 H 0.82106 0.87969 0.43886 1.00000
  H5 H 0.37135 0.15651 0.21676 1.00000
  H6 H 0.55378 0.50725 0.38848 1.00000
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