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Nb(CuH2)4

Alexandria ALEX

Alex-ID: agm007341856 · Space group: P1 (#1)

Basic Information

Formula
Nb(CuH2)4
Alex-ID
agm007341856
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
120.07
ų
Cell a
5.3509
Å
Cell b
5.5013
Å
Cell c
6.2046
Å
α angle
70.39
°
β angle
48.38
°
γ angle
61.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(CuH2)4
Nb
1.00 · 7.7%
Cu
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-52.3473
eV
Raw total energy
-52.3473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

CuH4 NbH2 Cu

Computed at

2025-05-27 22:26:02

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: agm007341856).

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 agm007341856
data_agm007341856
_cell_length_a     5.35092
_cell_length_b     5.50135
_cell_length_c     6.20464
_cell_angle_alpha  70.38962
_cell_angle_beta   48.38207
_cell_angle_gamma  61.61549
_cell_volume       120.07474
_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 0.65809 0.00162 0.73626 1.00000
  Cu1 Cu 0.91592 0.01745 0.17313 1.00000
  Cu2 Cu 0.58571 0.54489 0.74700 1.00000
  Cu3 Cu 0.13085 0.46610 0.74060 1.00000
  Cu4 Cu 0.31150 0.02395 0.29802 1.00000
  H1 H 0.52732 0.22001 0.48292 1.00000
  H2 H 0.91351 0.25120 0.55693 1.00000
  H3 H 0.81606 0.76940 0.46467 1.00000
  H4 H 0.28429 0.90906 0.84339 1.00000
  H5 H 0.14874 0.79195 0.58282 1.00000
  H6 H 0.71747 0.01101 0.02037 1.00000
  H7 H 0.30705 0.35406 0.92453 1.00000
  H8 H 0.68348 0.63929 0.92938 1.00000
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