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NaCu4(H4Pd)3

Alexandria ALEX

Alex-ID: agm082174653 · Space group: R3 (#146)

Basic Information

Formula
NaCu4(H4Pd)3
Alex-ID
agm082174653
Elements
4
Sites
20
Space group
R3 (#146)
Crystal system
trigonal
Volume
174.90
ų
Cell a
5.9329
Å
Cell b
5.9329
Å
Cell c
5.9329
Å
α angle
106.79
°
β angle
106.79
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu4(H4Pd)3
Na
1.00 · 5.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%
Pd
3.00 · 15.0%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.0266
eV/atom
Corrected total energy
-72.9461
eV
Raw total energy
-72.9461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_114_spg155

Decomposition

CuH4 H4Pd NaH3Pd Cu

Computed at

2025-05-26 15:33:59

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: agm082174653).

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 agm082174653
data_agm082174653
_cell_length_a     5.93293
_cell_length_b     5.93293
_cell_length_c     5.93293
_cell_angle_alpha  106.79097
_cell_angle_beta   106.79097
_cell_angle_gamma  106.79097
_cell_volume       174.90352
_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 0.87439 0.87439 0.87439 1.00000
  Cu1 Cu 0.68838 0.27092 0.11986 1.00000
  Cu2 Cu 0.27092 0.11986 0.68838 1.00000
  Cu3 Cu 0.11986 0.68838 0.27092 1.00000
  Cu4 Cu 0.37449 0.37449 0.37449 1.00000
  H1 H 0.26381 0.03447 0.36607 1.00000
  H2 H 0.03447 0.36607 0.26381 1.00000
  H3 H 0.36607 0.26381 0.03447 1.00000
  H4 H 0.79272 0.61119 0.11529 1.00000
  H5 H 0.11529 0.79272 0.61119 1.00000
  H6 H 0.61119 0.11529 0.79272 1.00000
  H7 H 0.15422 0.60389 0.95596 1.00000
  H8 H 0.60389 0.95596 0.15422 1.00000
  H9 H 0.95596 0.15422 0.60389 1.00000
  H10 H 0.40042 0.53041 0.72279 1.00000
  H11 H 0.53041 0.72279 0.40042 1.00000
  H12 H 0.72279 0.40042 0.53041 1.00000
  Pd1 Pd 0.60849 0.06254 0.47869 1.00000
  Pd2 Pd 0.06254 0.47869 0.60849 1.00000
  Pd3 Pd 0.47869 0.60849 0.06254 1.00000
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