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KNb(H3Ru)2

Alexandria ALEX

Alex-ID: agm007762074 · Space group: C2/c (#15)

Basic Information

Formula
KNb(H3Ru)2
Alex-ID
agm007762074
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.19
ų
Cell a
6.5401
Å
Cell b
6.5401
Å
Cell c
6.5581
Å
α angle
71.79
°
β angle
71.79
°
γ angle
93.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNb(H3Ru)2
K
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1273
eV/atom
Formation energy
-0.1109
eV/atom
Corrected total energy
-100.5430
eV
Raw total energy
-100.5430
eV

Electronic Structure

Indirect band gap
0.8854
eV
Direct band gap
1.1292
eV
DOS at Fermi level
-0.0248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_559_spg15

Decomposition

NbH2 NbH4Ru3 K3H7Ru H2

Computed at

2024-03-15 21:48:21.265965

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: agm007762074).

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 agm007762074
data_agm007762074
_cell_length_a     6.54008
_cell_length_b     6.54008
_cell_length_c     6.55813
_cell_angle_alpha  71.79078
_cell_angle_beta   71.79078
_cell_angle_gamma  93.47969
_cell_volume       249.19014
_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 0.91944 0.08056 0.75000 1.00000
  K2 K 0.08056 0.91944 0.25000 1.00000
  Nb1 Nb 0.48540 0.51460 0.75000 1.00000
  Nb2 Nb 0.51460 0.48540 0.25000 1.00000
  H1 H 0.30399 0.95178 0.58325 1.00000
  H2 H 0.04822 0.69601 0.91675 1.00000
  H3 H 0.69601 0.04822 0.41675 1.00000
  H4 H 0.95178 0.30399 0.08325 1.00000
  H5 H 0.29827 0.24012 0.76589 1.00000
  H6 H 0.75988 0.70173 0.73411 1.00000
  H7 H 0.70173 0.75988 0.23411 1.00000
  H8 H 0.24012 0.29827 0.26589 1.00000
  H9 H 0.69884 0.34747 0.56084 1.00000
  H10 H 0.65253 0.30116 0.93916 1.00000
  H11 H 0.30116 0.65253 0.43916 1.00000
  H12 H 0.34747 0.69884 0.06084 1.00000
  Ru1 Ru 0.17533 0.49499 0.06688 1.00000
  Ru2 Ru 0.50501 0.82467 0.43312 1.00000
  Ru3 Ru 0.82467 0.50501 0.93312 1.00000
  Ru4 Ru 0.49499 0.17533 0.56688 1.00000
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