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NbMo4H5

Alexandria ALEX

Alex-ID: agm097559293 · Space group: I4 (#79)

Basic Information

Formula
NbMo4H5
Alex-ID
agm097559293
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
96.15
ų
Cell a
4.3325
Å
Cell b
5.1961
Å
Cell c
5.1802
Å
α angle
79.95
°
β angle
65.31
°
γ angle
65.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbMo4H5
Nb
1.00 · 10.0%
Mo
4.00 · 40.0%
H
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
0.0375
eV/atom
Corrected total energy
-69.2181
eV
Raw total energy
-69.2181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
5.5255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

MoH NbH2 Mo

Computed at

2025-04-29 17:04:45

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: agm097559293).

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 agm097559293
data_agm097559293
_cell_length_a     4.33248
_cell_length_b     5.19608
_cell_length_c     5.18022
_cell_angle_alpha  79.95295
_cell_angle_beta   65.31141
_cell_angle_gamma  65.15980
_cell_volume       96.15401
_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 0.59966 0.99915 0.99636 1.00000
  Mo1 Mo 0.81695 0.39046 0.23204 1.00000
  Mo2 Mo 0.20905 0.23237 0.60883 1.00000
  Mo3 Mo 0.43684 0.60884 0.77164 1.00000
  Mo4 Mo 0.04508 0.77255 0.38998 1.00000
  H1 H 0.07627 0.91576 0.67021 1.00000
  H2 H 0.98434 0.67222 0.08689 1.00000
  H3 H 0.65744 0.08685 0.32437 1.00000
  H4 H 0.74592 0.32619 0.91553 1.00000
  H5 H 0.15639 0.99561 0.00415 1.00000
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