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NbCu3H10

Alexandria ALEX

Alex-ID: agm006401889 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
NbCu3H10
Alex-ID
agm006401889
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
186.88
ų
Cell a
6.4174
Å
Cell b
6.4174
Å
Cell c
6.4174
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCu3H10
Nb
2.00 · 7.1%
Cu
6.00 · 21.4%
H
20.00 · 71.4%

Energy & Stability

Energy above hull
0.4449
eV/atom
Formation energy
0.3567
eV/atom
Corrected total energy
-99.9075
eV
Raw total energy
-99.9075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.3197
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C10_5_spg225

Decomposition

CuH4 NbH2 Cu

Computed at

2024-08-07 16:04:00.975929

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: agm006401889).

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 agm006401889
data_agm006401889
_cell_length_a     6.41744
_cell_length_b     6.41744
_cell_length_c     6.41744
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       186.88347
_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
  Nb1 Nb 0.75000 0.75000 0.75000 1.00000
  Nb2 Nb 0.25000 0.25000 0.25000 1.00000
  Cu1 Cu 0.79233 0.20767 0.79233 1.00000
  Cu2 Cu 0.20767 0.20767 0.79233 1.00000
  Cu3 Cu 0.20767 0.79233 0.79233 1.00000
  Cu4 Cu 0.20767 0.79233 0.20767 1.00000
  Cu5 Cu 0.79233 0.20767 0.20767 1.00000
  Cu6 Cu 0.79233 0.79233 0.20767 1.00000
  H1 H 0.63118 0.00000 0.36882 1.00000
  H2 H 0.00000 0.00000 0.36882 1.00000
  H3 H 0.00000 0.63118 0.36882 1.00000
  H4 H 0.00000 0.36882 0.00000 1.00000
  H5 H 0.63114 0.63114 0.10657 1.00000
  H6 H 0.36886 0.89343 0.36886 1.00000
  H7 H 0.63114 0.63114 0.63114 1.00000
  H8 H 0.63118 0.36882 0.00000 1.00000
  H9 H 0.10657 0.63114 0.63114 1.00000
  H10 H 0.63114 0.10657 0.63114 1.00000
  H11 H 0.89343 0.36886 0.36886 1.00000
  H12 H 0.36882 0.00000 0.63118 1.00000
  H13 H 0.00000 0.63118 0.00000 1.00000
  H14 H 0.63118 0.00000 0.00000 1.00000
  H15 H 0.36882 0.00000 0.00000 1.00000
  H16 H 0.00000 0.36882 0.63118 1.00000
  H17 H 0.36886 0.36886 0.89343 1.00000
  H18 H 0.00000 0.00000 0.63118 1.00000
  H19 H 0.36886 0.36886 0.36886 1.00000
  H20 H 0.36882 0.63118 0.00000 1.00000
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