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NbCo2H7Pd2

Alexandria ALEX

Alex-ID: agm006701889 · Space group: Imm2 (#44)

Basic Information

Formula
NbCo2H7Pd2
Alex-ID
agm006701889
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
91.94
ų
Cell a
9.0601
Å
Cell b
9.0601
Å
Cell c
9.0601
Å
α angle
160.56
°
β angle
158.18
°
γ angle
29.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCo2H7Pd2
Nb
1.00 · 8.3%
Co
2.00 · 16.7%
H
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1841
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-57.1358
eV
Raw total energy
-57.1358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
6.0475
Total magnetisation
2.8061
μB

Additional Information

Prototype ID

AB2C2D7_181_spg44

Decomposition

NbCoH3 H4Pd CoH HPd

Computed at

2025-05-27 05:51:15

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: agm006701889).

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 agm006701889
data_agm006701889
_cell_length_a     9.06005
_cell_length_b     9.06005
_cell_length_c     9.06005
_cell_angle_alpha  160.55885
_cell_angle_beta   158.18234
_cell_angle_gamma  29.38350
_cell_volume       91.94496
_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 0.97840 0.00000 0.97840 1.00000
  Co1 Co 0.76340 0.78299 0.98041 1.00000
  Co2 Co 0.19742 0.21701 0.98041 1.00000
  H1 H 0.91819 0.41569 0.50250 1.00000
  H2 H 0.71585 0.23618 0.47968 1.00000
  H3 H 0.56109 0.06584 0.49525 1.00000
  H4 H 0.08681 0.58431 0.50250 1.00000
  H5 H 0.24350 0.76382 0.47968 1.00000
  H6 H 0.42941 0.93416 0.49525 1.00000
  H7 H 0.66714 0.50000 0.16714 1.00000
  Pd1 Pd 0.34888 0.37547 0.97341 1.00000
  Pd2 Pd 0.59794 0.62453 0.97341 1.00000
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