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Mg2Sb2Pd5

Alexandria ALEX

Alex-ID: agm003314751 · Space group: Ima2 (#46)

Basic Information

Formula
Mg2Sb2Pd5
Alex-ID
agm003314751
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
327.62
ų
Cell a
5.3596
Å
Cell b
8.6203
Å
Cell c
8.7203
Å
α angle
119.62
°
β angle
107.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sb2Pd5
Mg
4.00 · 22.2%
Sb
4.00 · 22.2%
Pd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1354
eV/atom
Formation energy
-0.4700
eV/atom
Corrected total energy
-83.2556
eV
Raw total energy
-83.2556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
7.9899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_259_spg46

Decomposition

Mg2SbPd5 Mg2SbPd3 Sb8Pd11

Computed at

2022-01-20 05:06:21.272538

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: agm003314751).

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 agm003314751
data_agm003314751
_cell_length_a     5.35955
_cell_length_b     8.62035
_cell_length_c     8.72029
_cell_angle_alpha  119.62160
_cell_angle_beta   107.89681
_cell_angle_gamma  90.00000
_cell_volume       327.62064
_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 0.08575 0.69708 0.26548 1.00000
  Mg2 Mg 0.91425 0.43160 0.73452 1.00000
  Mg3 Mg 0.67972 0.19708 0.26547 1.00000
  Mg4 Mg 0.32028 0.93160 0.73452 1.00000
  Sb1 Sb 1.00000 0.03019 1.00000 1.00000
  Sb2 Sb 0.50000 0.53019 1.00000 1.00000
  Sb3 Sb 0.30965 0.33887 0.50000 1.00000
  Sb4 Sb 0.69035 0.83887 0.50000 1.00000
  Pd1 Pd 0.22593 0.74553 0.90024 1.00000
  Pd2 Pd 0.77407 0.84529 0.09976 1.00000
  Pd3 Pd 0.17431 0.24553 0.90024 1.00000
  Pd4 Pd 0.82569 0.34529 0.09976 1.00000
  Pd5 Pd 0.37075 0.98248 0.29679 1.00000
  Pd6 Pd 0.62925 0.68569 0.70321 1.00000
  Pd7 Pd 0.42604 0.48248 0.29679 1.00000
  Pd8 Pd 0.57396 0.18569 0.70321 1.00000
  Pd9 Pd 0.00416 0.57929 0.50000 1.00000
  Pd10 Pd 0.99584 0.07929 0.50000 1.00000
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