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NbCu(H4Pd)2

Alexandria ALEX

Alex-ID: agm007168643 · Space group: P-1 (#2)

Basic Information

Formula
NbCu(H4Pd)2
Alex-ID
agm007168643
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
90.93
ų
Cell a
3.3348
Å
Cell b
5.3449
Å
Cell c
5.6526
Å
α angle
71.26
°
β angle
72.70
°
γ angle
81.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCu(H4Pd)2
Nb
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
0.0249
eV/atom
Corrected total energy
-50.2340
eV
Raw total energy
-50.2340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
1.9474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1165_spg12

Decomposition

H4Pd NbH2 Cu HPd

Computed at

2024-01-28 13:18:41.650805

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: agm007168643).

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 agm007168643
data_agm007168643
_cell_length_a     3.33477
_cell_length_b     5.34493
_cell_length_c     5.65255
_cell_angle_alpha  71.25625
_cell_angle_beta   72.69540
_cell_angle_gamma  81.42574
_cell_volume       90.93010
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.64939 0.19950 0.85043 1.00000
  H2 H 0.39965 0.88465 0.73018 1.00000
  H3 H 0.35061 0.80050 0.14957 1.00000
  H4 H 0.07566 0.35172 0.92199 1.00000
  H5 H 0.92434 0.64828 0.07801 1.00000
  H6 H 0.69823 0.54538 0.61442 1.00000
  H7 H 0.30177 0.45462 0.38558 1.00000
  H8 H 0.60035 0.11535 0.26982 1.00000
  Pd1 Pd 0.67719 0.22394 0.51480 1.00000
  Pd2 Pd 0.32281 0.77606 0.48520 1.00000
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