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Na2MgH4Pd

Alexandria ALEX

Alex-ID: agm007489015 · Space group: Cmcm (#63)

Basic Information

Formula
Na2MgH4Pd
Alex-ID
agm007489015
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.64
ų
Cell a
5.0025
Å
Cell b
5.0025
Å
Cell c
15.9209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgH4Pd
Na
4.00 · 25.0%
Mg
2.00 · 12.5%
H
8.00 · 50.0%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.2632
eV/atom
Corrected total energy
-48.9809
eV
Raw total energy
-48.9809
eV

Electronic Structure

Indirect band gap
0.8943
eV
Direct band gap
0.8943
eV
DOS at Fermi level
-0.0398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

NaMgH3 NaH Na2H4Pd MgPd

Computed at

2025-05-26 22:52:35

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: agm007489015).

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 agm007489015
data_agm007489015
_cell_length_a     5.00250
_cell_length_b     5.00250
_cell_length_c     15.92088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.56221
_cell_volume       236.64136
_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 0.57825 0.42175 0.58739 1.00000
  Na2 Na 0.42175 0.57825 0.08739 1.00000
  Na3 Na 0.42175 0.57825 0.41261 1.00000
  Na4 Na 0.57825 0.42175 0.91261 1.00000
  Mg1 Mg 0.83195 0.16805 0.75000 1.00000
  Mg2 Mg 0.16805 0.83195 0.25000 1.00000
  H1 H 0.75497 0.24503 0.16775 1.00000
  H2 H 0.24503 0.75497 0.66775 1.00000
  H3 H 0.24503 0.75497 0.83225 1.00000
  H4 H 0.75497 0.24503 0.33225 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.00000 0.00000 0.00000 1.00000
  H7 H 0.50761 0.49239 0.75000 1.00000
  H8 H 0.49239 0.50761 0.25000 1.00000
  Pd1 Pd 0.10851 0.89149 0.75000 1.00000
  Pd2 Pd 0.89149 0.10851 0.25000 1.00000
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