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NaCa2HPd6

Alexandria ALEX

Alex-ID: agm007196579 · Space group: Fm-3m (#225)

Basic Information

Formula
NaCa2HPd6
Alex-ID
agm007196579
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
179.83
ų
Cell a
6.3356
Å
Cell b
6.3356
Å
Cell c
6.3356
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa2HPd6
Na
1.00 · 10.0%
Ca
2.00 · 20.0%
H
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2953
eV/atom
Formation energy
-0.2428
eV/atom
Corrected total energy
-42.1484
eV
Raw total energy
-42.1484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

NaCa3Pd8 NaCaPd4 CaHPd3 Na2H2Pd

Computed at

2024-07-09 23:26:49.673064

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: agm007196579).

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 agm007196579
data_agm007196579
_cell_length_a     6.33564
_cell_length_b     6.33564
_cell_length_c     6.33564
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       179.82771
_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
  Ca1 Ca 0.75000 0.75000 0.75000 1.00000
  Ca2 Ca 0.25000 0.25000 0.25000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.27966 0.72034 0.72034 1.00000
  Pd2 Pd 0.72034 0.72034 0.27966 1.00000
  Pd3 Pd 0.27966 0.72034 0.27966 1.00000
  Pd4 Pd 0.72034 0.27966 0.72034 1.00000
  Pd5 Pd 0.27966 0.27966 0.72034 1.00000
  Pd6 Pd 0.72034 0.27966 0.27966 1.00000
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