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NbCu4MoH6

Alexandria ALEX

Alex-ID: agm007019705 · Space group: P6/mmm (#191)

Basic Information

Formula
NbCu4MoH6
Alex-ID
agm007019705
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
100.01
ų
Cell a
4.1860
Å
Cell b
4.1860
Å
Cell c
6.5905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCu4MoH6
Nb
1.00 · 8.3%
Cu
4.00 · 33.3%
Mo
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3912
eV/atom
Formation energy
0.2863
eV/atom
Corrected total energy
-53.5429
eV
Raw total energy
-53.5429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8948
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC4D6_5_spg191

Decomposition

CuH4 NbH2 Cu MoH

Computed at

2025-06-11 19:26:24

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: agm007019705).

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 agm007019705
data_agm007019705
_cell_length_a     4.18601
_cell_length_b     4.18601
_cell_length_c     6.59050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       100.01128
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.66667 0.33333 0.19325 1.00000
  Cu2 Cu 0.33333 0.66667 0.19325 1.00000
  Cu3 Cu 0.33333 0.66667 0.80675 1.00000
  Cu4 Cu 0.66667 0.33333 0.80675 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.37973 1.00000
  H2 H 0.50000 0.50000 0.62027 1.00000
  H3 H 0.50000 0.00000 0.37973 1.00000
  H4 H 0.00000 0.50000 0.37973 1.00000
  H5 H 0.50000 0.00000 0.62027 1.00000
  H6 H 0.00000 0.50000 0.62027 1.00000
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