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Nb2CoH3

Alexandria ALEX

Alex-ID: agm003418263 · Space group: C2/c (#15)

Basic Information

Formula
Nb2CoH3
Alex-ID
agm003418263
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
106.95
ų
Cell a
4.2828
Å
Cell b
5.6665
Å
Cell c
5.0996
Å
α angle
106.09
°
β angle
114.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2CoH3
Nb
4.00 · 33.3%
Co
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.1502
eV/atom
Corrected total energy
-75.7676
eV
Raw total energy
-75.7676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.2932
Total magnetisation
2.3852
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

Nb6Co7 NbCo3 NbH2

Computed at

2022-02-13 07:37:41.924936

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: agm003418263).

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 agm003418263
data_agm003418263
_cell_length_a     4.28280
_cell_length_b     5.66651
_cell_length_c     5.09959
_cell_angle_alpha  106.09003
_cell_angle_beta   114.82931
_cell_angle_gamma  90.00000
_cell_volume       106.95433
_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 0.66473 0.58122 0.32519 1.00000
  Nb2 Nb 0.66046 0.08122 0.32519 1.00000
  Nb3 Nb 0.33954 0.91878 0.67481 1.00000
  Nb4 Nb 0.33527 0.41878 0.67481 1.00000
  Co1 Co 0.00933 0.75000 1.00000 1.00000
  Co2 Co 0.99067 0.25000 0.00000 1.00000
  H1 H 0.39000 0.25000 1.00000 1.00000
  H2 H 0.61000 0.75000 0.00000 1.00000
  H3 H 0.15659 0.08106 0.32211 1.00000
  H4 H 0.83448 0.41894 0.67789 1.00000
  H5 H 0.16552 0.58106 0.32211 1.00000
  H6 H 0.84341 0.91894 0.67789 1.00000
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