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MgZnH6Pd

Alexandria ALEX

Alex-ID: agm007663285 · Space group: P1 (#1)

Basic Information

Formula
MgZnH6Pd
Alex-ID
agm007663285
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.50
ų
Cell a
4.5681
Å
Cell b
4.5816
Å
Cell c
5.6995
Å
α angle
93.30
°
β angle
123.76
°
γ angle
108.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnH6Pd
Mg
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-28.2065
eV
Raw total energy
-28.2065
eV

Electronic Structure

Indirect band gap
0.8778
eV
Direct band gap
1.8884
eV
DOS at Fermi level
-0.0184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_81_spg1

Decomposition

MgH6 ZnPd

Computed at

2024-08-14 05:03:47.517495

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: agm007663285).

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 agm007663285
data_agm007663285
_cell_length_a     4.56806
_cell_length_b     4.58164
_cell_length_c     5.69946
_cell_angle_alpha  93.30213
_cell_angle_beta   123.75541
_cell_angle_gamma  108.84162
_cell_volume       89.50078
_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 0.91582 0.10317 0.09073 1.00000
  Zn1 Zn 0.79688 0.36435 0.49533 1.00000
  H1 H 0.71740 0.55628 0.74638 1.00000
  H2 H 0.54900 0.13566 0.15098 1.00000
  H3 H 0.04238 0.77274 0.27703 1.00000
  H4 H 0.42127 0.55658 0.24949 1.00000
  H5 H 0.84175 0.10341 0.71139 1.00000
  H6 H 0.30427 0.71412 0.75848 1.00000
  Pd1 Pd 0.41129 0.69352 0.52028 1.00000
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