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Mg2PdI

Alexandria ALEX

Alex-ID: agm002851200 · Space group: I-42d (#122)

Basic Information

Formula
Mg2PdI
Alex-ID
agm002851200
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
247.87
ų
Cell a
5.7103
Å
Cell b
5.7103
Å
Cell c
8.6074
Å
α angle
70.63
°
β angle
70.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2PdI
I
2.00 · 25.0%
Mg
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5852
eV/atom
Formation energy
-0.1958
eV/atom
Corrected total energy
-21.4304
eV
Raw total energy
-21.4304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Mg2Pd MgPd MgI2

Computed at

2017-01-04 04:51:06

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: agm002851200).

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 agm002851200
data_agm002851200
_cell_length_a     5.71031
_cell_length_b     5.71031
_cell_length_c     8.60737
_cell_angle_alpha  70.62736
_cell_angle_beta   70.62736
_cell_angle_gamma  90.00000
_cell_volume       247.86756
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.54043 0.12500 0.25000 1.00000
  Mg2 Mg 0.20957 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.45957 0.75000 1.00000
  Mg4 Mg 0.87500 0.79043 0.75000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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