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InNiH6Se

Alexandria ALEX

Alex-ID: agm006941124 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
InNiH6Se
Alex-ID
agm006941124
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.12
ų
Cell a
4.6601
Å
Cell b
4.6601
Å
Cell c
6.4982
Å
α angle
74.28
°
β angle
105.72
°
γ angle
113.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNiH6Se
In
1.00 · 11.1%
Ni
1.00 · 11.1%
H
6.00 · 66.7%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2341
eV/atom
Formation energy
0.0873
eV/atom
Corrected total energy
-30.6965
eV
Raw total energy
-30.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_347_spg1

Decomposition

NiH4 InSe H2

Computed at

2025-04-29 23:01:13

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: agm006941124).

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 agm006941124
data_agm006941124
_cell_length_a     4.66015
_cell_length_b     4.66015
_cell_length_c     6.49818
_cell_angle_alpha  74.27922
_cell_angle_beta   105.72078
_cell_angle_gamma  113.87306
_cell_volume       122.11668
_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 0.28726 0.71274 0.83697 1.00000
  Ni1 Ni 0.71583 0.28417 0.52665 1.00000
  H1 H 0.37393 0.20601 0.54737 1.00000
  H2 H 0.57468 0.01552 0.39612 1.00000
  H3 H 0.98448 0.42532 0.39612 1.00000
  H4 H 0.51940 0.48060 0.50401 1.00000
  H5 H 0.79399 0.62607 0.54737 1.00000
  H6 H 0.79145 0.20855 0.33942 1.00000
  Se1 Se 0.94708 0.05292 0.90676 1.00000
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