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K2NbInH8

Alexandria ALEX

Alex-ID: agm007429062 · Space group: P2/m (#10)

Basic Information

Formula
K2NbInH8
Alex-ID
agm007429062
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
148.01
ų
Cell a
3.3378
Å
Cell b
6.1308
Å
Cell c
7.2332
Å
α angle
89.87
°
β angle
90.30
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NbInH8
K
2.00 · 16.7%
Nb
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-40.7764
eV
Raw total energy
-40.7764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
2.3538
Total magnetisation
-0.2458
μB

Additional Information

Prototype ID

ABC2D8_1945_spg10

Decomposition

K3NbH8 KH7 NbH2 In

Computed at

2024-02-08 18:18:48

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: agm007429062).

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 agm007429062
data_agm007429062
_cell_length_a     3.33777
_cell_length_b     6.13082
_cell_length_c     7.23323
_cell_angle_alpha  89.87265
_cell_angle_beta   90.29736
_cell_angle_gamma  90.01302
_cell_volume       148.01306
_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
  K1 K 0.99699 0.50004 0.27109 1.00000
  K2 K 0.00301 0.49996 0.72891 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50005 0.31130 0.49987 1.00000
  H2 H 0.49705 0.15264 0.26434 1.00000
  H3 H 0.50233 0.14861 0.73474 1.00000
  H4 H 0.49995 0.68870 0.50013 1.00000
  H5 H 0.50295 0.84736 0.73566 1.00000
  H6 H 0.49767 0.85139 0.26526 1.00000
  H7 H 0.99880 0.91950 0.38099 1.00000
  H8 H 0.00120 0.08050 0.61901 1.00000
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