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Mg2In2Pd

Alexandria ALEX

Alex-ID: agm003401437 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Mg2In2Pd
Alex-ID
agm003401437
Elements
3
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
223.62
ų
Cell a
4.4871
Å
Cell b
4.4871
Å
Cell c
11.5511
Å
α angle
101.20
°
β angle
101.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In2Pd
Mg
4.00 · 40.0%
In
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-30.6867
eV
Raw total energy
-30.6867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
3.4234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_108_spg141

Decomposition

Mg2InPd In

Computed at

2022-02-11 03:25:09.971621

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: agm003401437).

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 agm003401437
data_agm003401437
_cell_length_a     4.48709
_cell_length_b     4.48709
_cell_length_c     11.55109
_cell_angle_alpha  101.19962
_cell_angle_beta   101.19962
_cell_angle_gamma  90.00000
_cell_volume       223.62338
_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 0.82126 0.82126 0.64252 1.00000
  Mg2 Mg 0.57126 0.07126 0.14252 1.00000
  Mg3 Mg 0.92874 0.42874 0.85748 1.00000
  Mg4 Mg 0.17874 0.17874 0.35748 1.00000
  In1 In 0.42782 0.92782 0.85563 1.00000
  In2 In 0.67782 0.67782 0.35563 1.00000
  In3 In 0.32218 0.32218 0.64437 1.00000
  In4 In 0.07218 0.57218 0.14437 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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