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Nb2Cu2H7

Alexandria ALEX

Alex-ID: agm007252805 · Space group: Pm (#6)

Basic Information

Formula
Nb2Cu2H7
Alex-ID
agm007252805
Elements
3
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
87.54
ų
Cell a
2.9074
Å
Cell b
5.1433
Å
Cell c
5.9779
Å
α angle
78.33
°
β angle
89.98
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Cu2H7
Nb
2.00 · 18.2%
Cu
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.0435
eV/atom
Corrected total energy
-51.6158
eV
Raw total energy
-51.6158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_295_spg12

Decomposition

CuH4 NbH2 Cu

Computed at

2025-05-27 05:42:11

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: agm007252805).

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 agm007252805
data_agm007252805
_cell_length_a     2.90736
_cell_length_b     5.14334
_cell_length_c     5.97787
_cell_angle_alpha  78.32663
_cell_angle_beta   89.97583
_cell_angle_gamma  89.95485
_cell_volume       87.54158
_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 0.22759 0.51947 0.26072 1.00000
  Nb2 Nb 0.72790 0.49650 0.72830 1.00000
  Cu1 Cu 0.72568 0.05726 0.16332 1.00000
  Cu2 Cu 0.22660 0.98962 0.79499 1.00000
  H1 H 0.72787 0.39960 0.07938 1.00000
  H2 H 0.22832 0.31439 0.58508 1.00000
  H3 H 0.22776 0.62111 0.89400 1.00000
  H4 H 0.72725 0.69206 0.40889 1.00000
  H5 H 0.72752 0.88488 0.67939 1.00000
  H6 H 0.22639 0.88572 0.09117 1.00000
  H7 H 0.22713 0.13937 0.31476 1.00000
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