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NbCuH3

Alexandria ALEX

Alex-ID: agm006797344 · Space group: P2_1/m (#11)

Basic Information

Formula
NbCuH3
Alex-ID
agm006797344
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
80.30
ų
Cell a
4.2833
Å
Cell b
2.9001
Å
Cell c
6.5811
Å
α angle
79.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCuH3
Nb
2.00 · 20.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
-0.0129
eV/atom
Corrected total energy
-48.0268
eV
Raw total energy
-48.0268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2324
eV
DOS at Fermi level
1.5655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_921_spg11

Decomposition

CuH4 NbH2 Cu

Computed at

2024-10-21 19:02:13.245109

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: agm006797344).

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 agm006797344
data_agm006797344
_cell_length_a     4.28331
_cell_length_b     2.90013
_cell_length_c     6.58113
_cell_angle_alpha  79.18077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       80.29879
_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 0.25000 0.74888 0.63729 1.00000
  Nb2 Nb 0.75000 0.25112 0.36271 1.00000
  Cu1 Cu 0.25000 0.19784 0.03567 1.00000
  Cu2 Cu 0.75000 0.80216 0.96433 1.00000
  H1 H 0.00680 0.17312 0.77399 1.00000
  H2 H 0.50680 0.82688 0.22601 1.00000
  H3 H 0.75000 0.69438 0.57705 1.00000
  H4 H 0.99320 0.82688 0.22601 1.00000
  H5 H 0.25000 0.30562 0.42295 1.00000
  H6 H 0.49320 0.17312 0.77399 1.00000
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