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NaCaH3Pd4

Alexandria ALEX

Alex-ID: agm085771084 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
NaCaH3Pd4
Alex-ID
agm085771084
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
116.84
ų
Cell a
4.8935
Å
Cell b
4.8935
Å
Cell c
5.6339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaH3Pd4
Na
1.00 · 11.1%
Ca
1.00 · 11.1%
H
3.00 · 33.3%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1892
eV/atom
Formation energy
-0.2584
eV/atom
Corrected total energy
-36.1373
eV
Raw total energy
-36.1373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_252_spg191

Decomposition

Na2H3Pd2 CaHPd3 NaH3Pd

Computed at

2025-02-23 01:34:36

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: agm085771084).

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 agm085771084
data_agm085771084
_cell_length_a     4.89350
_cell_length_b     4.89350
_cell_length_c     5.63394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       116.83760
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.75111 1.00000
  Pd2 Pd 0.66667 0.33333 0.24889 1.00000
  Pd3 Pd 0.66667 0.33333 0.75111 1.00000
  Pd4 Pd 0.33333 0.66667 0.24889 1.00000
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