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NbCoH6

Alexandria ALEX

Alex-ID: agm082141237 · Space group: Cmm2 (#35)

Basic Information

Formula
NbCoH6
Alex-ID
agm082141237
Elements
3
Sites
8
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
67.65
ų
Cell a
3.2605
Å
Cell b
3.2605
Å
Cell c
6.3631
Å
α angle
90.06
°
β angle
89.94
°
γ angle
89.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCoH6
Nb
1.00 · 12.5%
Co
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
0.0080
eV/atom
Corrected total energy
-36.5676
eV
Raw total energy
-36.5676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
2.9182
Total magnetisation
0.3921
μB

Additional Information

Prototype ID

ABC6_2223_spg1

Decomposition

NbCoH3 H2

Computed at

2025-06-26 15:50:39

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: agm082141237).

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 agm082141237
data_agm082141237
_cell_length_a     3.26050
_cell_length_b     3.26050
_cell_length_c     6.36313
_cell_angle_alpha  90.06214
_cell_angle_beta   89.93786
_cell_angle_gamma  89.75807
_cell_volume       67.64510
_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 0.49964 0.50036 0.53003 1.00000
  Co1 Co 0.00011 0.99989 0.30438 1.00000
  H1 H 0.99932 0.50064 0.67468 1.00000
  H2 H 0.00009 0.49988 0.29954 1.00000
  H3 H 0.49936 0.00068 0.67468 1.00000
  H4 H 0.50012 0.99991 0.29954 1.00000
  H5 H 0.41268 0.58732 0.85865 1.00000
  H6 H 0.58521 0.41479 0.85861 1.00000
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