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Mg2In2GaPd4

Alexandria ALEX

Alex-ID: agm004568293 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2In2GaPd4
Alex-ID
agm004568293
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.03
ų
Cell a
6.1189
Å
Cell b
6.1189
Å
Cell c
6.1189
Å
α angle
93.90
°
β angle
117.78
°
γ angle
117.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In2GaPd4
Mg
2.00 · 22.2%
In
2.00 · 22.2%
Ga
1.00 · 11.1%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2834
eV/atom
Formation energy
-0.3400
eV/atom
Corrected total energy
-35.5894
eV
Raw total energy
-35.5894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

MgGaPd2 Mg(InPd)2

Computed at

2022-06-19 16:04:35.391284

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: agm004568293).

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 agm004568293
data_agm004568293
_cell_length_a     6.11893
_cell_length_b     6.11893
_cell_length_c     6.11893
_cell_angle_alpha  93.89798
_cell_angle_beta   117.77561
_cell_angle_gamma  117.77561
_cell_volume       167.02718
_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 0.69359 0.69359 1.00000
  Mg2 Mg 1.00000 0.30641 0.30641 1.00000
  In1 In 0.50000 0.75000 0.25000 1.00000
  In2 In 0.50000 0.25000 0.75000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.73324 0.26676 1.00000
  Pd2 Pd 0.46648 0.73324 0.73324 1.00000
  Pd3 Pd 0.00000 0.26676 0.73324 1.00000
  Pd4 Pd 0.53352 0.26676 0.26676 1.00000
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