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Mg2In3Pd

Alexandria ALEX

Alex-ID: agm017995850 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg2In3Pd
Alex-ID
agm017995850
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
256.49
ų
Cell a
7.1531
Å
Cell b
7.1531
Å
Cell c
8.5626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In3Pd
Mg
4.00 · 33.3%
In
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.1944
eV/atom
Corrected total energy
-35.7149
eV
Raw total energy
-35.7149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
5.1629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5139_spg12

Decomposition

Mg2InPd In

Computed at

2025-04-14 03:02:19

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: agm017995850).

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 agm017995850
data_agm017995850
_cell_length_a     7.15312
_cell_length_b     7.15312
_cell_length_c     8.56259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.16738
_cell_volume       256.48540
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33007 0.66993 0.50000 1.00000
  Mg4 Mg 0.66993 0.33007 0.50000 1.00000
  In1 In 0.82678 0.17322 0.78037 1.00000
  In2 In 0.50000 0.50000 0.24838 1.00000
  In3 In 0.17322 0.82678 0.21963 1.00000
  In4 In 0.82678 0.17322 0.21963 1.00000
  In5 In 0.17322 0.82678 0.78037 1.00000
  In6 In 0.50000 0.50000 0.75162 1.00000
  Pd1 Pd 0.35596 0.64404 0.00000 1.00000
  Pd2 Pd 0.64404 0.35596 0.00000 1.00000
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