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K3NbH7

Alexandria ALEX

Alex-ID: agm006459261 · Space group: Cm (#8)

Basic Information

Formula
K3NbH7
Alex-ID
agm006459261
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
169.52
ų
Cell a
6.3829
Å
Cell b
6.3829
Å
Cell c
5.7332
Å
α angle
62.91
°
β angle
62.91
°
γ angle
96.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3NbH7
H
7.00 · 63.6%
Nb
1.00 · 9.1%
K
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.2123
eV/atom
Corrected total energy
-38.3896
eV
Raw total energy
-38.3896
eV

Electronic Structure

Indirect band gap
0.2792
eV
Direct band gap
0.3629
eV
DOS at Fermi level
0.6553
Total magnetisation
1.0011
μB

Additional Information

Prototype ID

AB3C7_518_spg8

Decomposition

K3NbH8 NbH2 KH

Computed at

2023-12-31 17:17:39

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: agm006459261).

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 agm006459261
data_agm006459261
_cell_length_a     6.38287
_cell_length_b     6.38287
_cell_length_c     5.73325
_cell_angle_alpha  62.90516
_cell_angle_beta   62.90514
_cell_angle_gamma  96.37395
_cell_volume       169.52021
_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
  H1 H 0.21506 0.21506 0.95647 1.00000
  H2 H 0.71277 0.10480 0.15807 1.00000
  H3 H 0.03452 0.24656 0.68362 1.00000
  H4 H 0.10480 0.71277 0.15807 1.00000
  H5 H 0.66497 0.66497 0.44356 1.00000
  H6 H 0.24656 0.03452 0.68362 1.00000
  H7 H 0.85243 0.85243 0.84350 1.00000
  Nb1 Nb 0.95795 0.95795 0.04517 1.00000
  K1 K 0.68701 0.20800 0.58573 1.00000
  K2 K 0.44094 0.44094 0.10646 1.00000
  K3 K 0.20800 0.68701 0.58573 1.00000
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