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NbCoH6Pd

Alexandria ALEX

Alex-ID: agm007019261 · Space group: C2/m (#12)

Basic Information

Formula
NbCoH6Pd
Alex-ID
agm007019261
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.74
ų
Cell a
5.3162
Å
Cell b
5.3162
Å
Cell c
6.6528
Å
α angle
60.69
°
β angle
119.31
°
γ angle
116.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCoH6Pd
Nb
2.00 · 11.1%
Co
2.00 · 11.1%
H
12.00 · 66.7%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-84.3806
eV
Raw total energy
-84.3806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
6.2589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_212_spg74

Decomposition

NbCoH3 H4Pd HPd

Computed at

2025-05-27 18:12:10

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: agm007019261).

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 agm007019261
data_agm007019261
_cell_length_a     5.31618
_cell_length_b     5.31618
_cell_length_c     6.65280
_cell_angle_alpha  60.69219
_cell_angle_beta   119.30781
_cell_angle_gamma  116.31970
_cell_volume       137.73891
_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 0.81303 0.18697 0.44509 1.00000
  Nb2 Nb 0.18697 0.81303 0.55491 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  H1 H 0.91481 0.08519 0.25663 1.00000
  H2 H 0.58284 0.41716 0.81596 1.00000
  H3 H 0.42519 0.14874 0.16630 1.00000
  H4 H 0.81375 0.51455 0.50620 1.00000
  H5 H 0.48545 0.18625 0.50620 1.00000
  H6 H 0.85126 0.57481 0.16630 1.00000
  H7 H 0.08519 0.91481 0.74337 1.00000
  H8 H 0.41716 0.58284 0.18404 1.00000
  H9 H 0.57481 0.85126 0.83370 1.00000
  H10 H 0.18625 0.48545 0.49380 1.00000
  H11 H 0.51455 0.81375 0.49380 1.00000
  H12 H 0.14874 0.42519 0.83370 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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