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NaCu2H8Pd

Alexandria ALEX

Alex-ID: agm007194949 · Space group: P-1 (#2)

Basic Information

Formula
NaCu2H8Pd
Alex-ID
agm007194949
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.62
ų
Cell a
4.7363
Å
Cell b
4.6998
Å
Cell c
5.6078
Å
α angle
77.71
°
β angle
83.69
°
γ angle
77.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu2H8Pd
Na
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.0485
eV/atom
Corrected total energy
-41.3316
eV
Raw total energy
-41.3316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_389_spg2

Decomposition

NaH3Pd CuH4 Cu

Computed at

2025-05-27 08:28:13

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: agm007194949).

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 agm007194949
data_agm007194949
_cell_length_a     4.73626
_cell_length_b     4.69983
_cell_length_c     5.60780
_cell_angle_alpha  77.70896
_cell_angle_beta   83.69479
_cell_angle_gamma  77.07886
_cell_volume       118.62410
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.43012 0.75439 0.56252 1.00000
  Cu2 Cu 0.56988 0.24561 0.43748 1.00000
  H1 H 0.49850 0.99727 0.06912 1.00000
  H2 H 0.29793 0.58639 0.31506 1.00000
  H3 H 0.50150 0.00273 0.93088 1.00000
  H4 H 0.27189 0.11288 0.57670 1.00000
  H5 H 0.72811 0.88712 0.42330 1.00000
  H6 H 0.14185 0.63417 0.71896 1.00000
  H7 H 0.85815 0.36583 0.28104 1.00000
  H8 H 0.70207 0.41361 0.68494 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
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