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K2NbCuH8

Alexandria ALEX

Alex-ID: agm007436626 · Space group: C2 (#5)

Basic Information

Formula
K2NbCuH8
Alex-ID
agm007436626
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
161.94
ų
Cell a
10.3498
Å
Cell b
10.3498
Å
Cell c
4.5904
Å
α angle
76.41
°
β angle
76.41
°
γ angle
19.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NbCuH8
K
2.00 · 16.7%
Nb
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
0.0658
eV/atom
Corrected total energy
-41.5626
eV
Raw total energy
-41.5626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
3.5961
Total magnetisation
1.2824
μB

Additional Information

Prototype ID

ABC2D8_1914_spg5

Decomposition

K3NbH8 KH7 NbH2 KCuH2

Computed at

2024-02-09 09:22:51

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: agm007436626).

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 agm007436626
data_agm007436626
_cell_length_a     10.34982
_cell_length_b     10.34982
_cell_length_c     4.59035
_cell_angle_alpha  76.40624
_cell_angle_beta   76.40624
_cell_angle_gamma  19.82364
_cell_volume       161.93655
_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 0.68361 0.65689 0.33609 1.00000
  K2 K 0.34311 0.31639 0.66391 1.00000
  Nb1 Nb 0.14959 0.85041 0.00000 1.00000
  Cu1 Cu 0.77421 0.22579 0.50000 1.00000
  H1 H 0.97658 0.90889 0.73231 1.00000
  H2 H 0.42282 0.74345 0.95220 1.00000
  H3 H 0.66977 0.39630 0.77500 1.00000
  H4 H 0.09111 0.02342 0.26769 1.00000
  H5 H 0.60370 0.33023 0.22500 1.00000
  H6 H 0.25655 0.57718 0.04780 1.00000
  H7 H 0.75034 0.71910 0.76841 1.00000
  H8 H 0.28090 0.24966 0.23159 1.00000
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