Navigation

HEAS Data Platform · Materials Science Database

Mg2In2PdPt2

Alexandria ALEX

Alex-ID: agm024653382 · Space group: R-3m (#166)

Basic Information

Formula
Mg2In2PdPt2
Alex-ID
agm024653382
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.40
ų
Cell a
7.7365
Å
Cell b
7.7365
Å
Cell c
7.7365
Å
α angle
34.48
°
β angle
34.48
°
γ angle
34.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In2PdPt2
Mg
2.00 · 28.6%
In
2.00 · 28.6%
Pd
1.00 · 14.3%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.6246
eV/atom
Corrected total energy
-30.4698
eV
Raw total energy
-30.4698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Mg(InPd)2 In10PdPt4 MgPt

Computed at

2025-05-19 11:32:40

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: agm024653382).

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 agm024653382
data_agm024653382
_cell_length_a     7.73653
_cell_length_b     7.73653
_cell_length_c     7.73653
_cell_angle_alpha  34.48142
_cell_angle_beta   34.48142
_cell_angle_gamma  34.48142
_cell_volume       132.40236
_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 0.86980 0.86980 0.86980 1.00000
  Mg2 Mg 0.13020 0.13020 0.13020 1.00000
  In1 In 0.38509 0.38509 0.38509 1.00000
  In2 In 0.61491 0.61491 0.61491 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25351 0.25351 0.25351 1.00000
  Pt2 Pt 0.74649 0.74649 0.74649 1.00000
Get direct link