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Mg2SbPd4

Alexandria ALEX

Alex-ID: agm005993288 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2SbPd4
Alex-ID
agm005993288
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.76
ų
Cell a
5.4900
Å
Cell b
5.4900
Å
Cell c
5.4900
Å
α angle
101.95
°
β angle
113.36
°
γ angle
113.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2SbPd4
Mg
2.00 · 28.6%
Sb
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.5123
eV/atom
Corrected total energy
-31.6692
eV
Raw total energy
-31.6692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_908_spg139

Decomposition

Mg2SbPd5 Mg2SbPd3

Computed at

2023-10-13 18:37:16

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: agm005993288).

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 agm005993288
data_agm005993288
_cell_length_a     5.48996
_cell_length_b     5.48996
_cell_length_c     5.48996
_cell_angle_alpha  101.94804
_cell_angle_beta   113.35879
_cell_angle_gamma  113.35879
_cell_volume       125.75889
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
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