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Mg2Pd

Alexandria ALEX

Alex-ID: agm002159784 · Space group: Pnma (#62)

Basic Information

Formula
Mg2Pd
Alex-ID
agm002159784
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
215.19
ų
Cell a
4.4600
Å
Cell b
5.6963
Å
Cell c
8.4703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Pd
Mg
8.00 · 66.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.5324
eV/atom
Corrected total energy
-39.9171
eV
Raw total energy
-39.9171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
4.9941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

Mg2Pd

Computed at

2018-06-13 18:18:12

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: agm002159784).

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 agm002159784
data_agm002159784
_cell_length_a     4.46001
_cell_length_b     5.69627
_cell_length_c     8.47031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.19183
_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 0.25000 0.94061 0.70532 1.00000
  Mg2 Mg 0.75000 0.05939 0.29468 1.00000
  Mg3 Mg 0.25000 0.44061 0.79468 1.00000
  Mg4 Mg 0.75000 0.55939 0.20532 1.00000
  Mg5 Mg 0.75000 0.17223 0.94257 1.00000
  Mg6 Mg 0.25000 0.82777 0.05743 1.00000
  Mg7 Mg 0.75000 0.67223 0.55743 1.00000
  Mg8 Mg 0.25000 0.32777 0.44257 1.00000
  Pd1 Pd 0.25000 0.80641 0.37917 1.00000
  Pd2 Pd 0.75000 0.19359 0.62083 1.00000
  Pd3 Pd 0.25000 0.30641 0.12083 1.00000
  Pd4 Pd 0.75000 0.69359 0.87917 1.00000
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