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NbMoH6

Alexandria ALEX

Alex-ID: agm086445831 · Space group: Immm (#71)

Basic Information

Formula
NbMoH6
Alex-ID
agm086445831
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
59.59
ų
Cell a
2.8331
Å
Cell b
5.1397
Å
Cell c
5.0331
Å
α angle
120.57
°
β angle
106.43
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbMoH6
Nb
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
0.0334
eV/atom
Corrected total energy
-40.0718
eV
Raw total energy
-40.0718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1129_spg1

Decomposition

Mo2H3 NbH2 H2

Computed at

2025-06-26 02:51:07

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: agm086445831).

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 agm086445831
data_agm086445831
_cell_length_a     2.83312
_cell_length_b     5.13968
_cell_length_c     5.03306
_cell_angle_alpha  120.57448
_cell_angle_beta   106.42950
_cell_angle_gamma  90.01317
_cell_volume       59.59381
_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 0.37446 0.49986 0.99970 1.00000
  Mo1 Mo 0.87458 0.99986 0.99966 1.00000
  H1 H 0.22558 0.85350 0.70535 1.00000
  H2 H 0.00819 0.43495 0.26489 1.00000
  H3 H 0.00821 0.82933 0.26508 1.00000
  H4 H 0.74097 0.17042 0.73432 1.00000
  H5 H 0.74100 0.56481 0.73453 1.00000
  H6 H 0.52371 0.14622 0.29407 1.00000
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