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MgZn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007619455 · Space group: P-1 (#2)

Basic Information

Formula
MgZn(H4Pd)2
Alex-ID
agm007619455
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.30
ų
Cell a
4.8466
Å
Cell b
4.8499
Å
Cell c
6.7737
Å
α angle
93.14
°
β angle
115.05
°
γ angle
100.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn(H4Pd)2
Mg
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-0.0765
eV/atom
Corrected total energy
-40.0946
eV
Raw total energy
-40.0946
eV

Electronic Structure

Indirect band gap
0.0680
eV
Direct band gap
0.5171
eV
DOS at Fermi level
0.3471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_833_spg166

Decomposition

MgH6 Mg(HPd)2 ZnPd H2

Computed at

2025-05-27 08:09:15

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: agm007619455).

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 agm007619455
data_agm007619455
_cell_length_a     4.84663
_cell_length_b     4.84986
_cell_length_c     6.77367
_cell_angle_alpha  93.13941
_cell_angle_beta   115.04533
_cell_angle_gamma  100.45103
_cell_volume       140.29950
_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
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.97988 0.21070 0.25171 1.00000
  H2 H 0.45532 0.41894 0.63471 1.00000
  H3 H 0.02012 0.78930 0.74829 1.00000
  H4 H 0.60091 0.85171 0.87027 1.00000
  H5 H 0.39909 0.14829 0.12973 1.00000
  H6 H 0.27404 0.89494 0.47305 1.00000
  H7 H 0.72596 0.10506 0.52695 1.00000
  H8 H 0.54468 0.58106 0.36529 1.00000
  Pd1 Pd 0.37650 0.22272 0.37941 1.00000
  Pd2 Pd 0.62350 0.77728 0.62059 1.00000
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