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Mg5H3Pd2

Alexandria ALEX

Alex-ID: agm007266832 · Space group: Cmm2 (#35)

Basic Information

Formula
Mg5H3Pd2
Alex-ID
agm007266832
Elements
3
Sites
10
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
142.64
ų
Cell a
4.4692
Å
Cell b
4.4692
Å
Cell c
7.1414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5H3Pd2
Mg
5.00 · 50.0%
H
3.00 · 30.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
-0.3382
eV/atom
Corrected total energy
-31.4596
eV
Raw total energy
-31.4596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_369_spg35

Decomposition

Mg2Pd MgH2 MgPd

Computed at

2024-03-05 09:50:30.673061

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: agm007266832).

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 agm007266832
data_agm007266832
_cell_length_a     4.46916
_cell_length_b     4.46916
_cell_length_c     7.14139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.88489
_cell_volume       142.63728
_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 0.80356 1.00000
  Mg2 Mg 0.50000 0.50000 0.53940 1.00000
  Mg3 Mg 0.50000 0.00000 0.80356 1.00000
  Mg4 Mg 0.50000 0.00000 0.26304 1.00000
  Mg5 Mg 0.00000 0.50000 0.26304 1.00000
  H1 H 0.76404 0.76404 0.03129 1.00000
  H2 H 0.23595 0.23595 0.03129 1.00000
  H3 H 0.00000 0.00000 0.29278 1.00000
  Pd1 Pd 0.50000 0.50000 0.03497 1.00000
  Pd2 Pd 0.00000 0.00000 0.53199 1.00000
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