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Mg2In2PPd4

Alexandria ALEX

Alex-ID: agm004568628 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Mg2In2PPd4
Alex-ID
agm004568628
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.88
ų
Cell a
6.0269
Å
Cell b
6.0269
Å
Cell c
6.0269
Å
α angle
96.09
°
β angle
116.55
°
γ angle
116.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In2PPd4
Mg
2.00 · 22.2%
In
2.00 · 22.2%
P
1.00 · 11.1%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
-0.4354
eV/atom
Corrected total energy
-38.8279
eV
Raw total energy
-38.8279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

MgPPd2 MgIn2Pd3 P2Pd Mg3P2

Computed at

2022-06-20 08:04:14.492900

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: agm004568628).

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 agm004568628
data_agm004568628
_cell_length_a     6.02693
_cell_length_b     6.02693
_cell_length_c     6.02693
_cell_angle_alpha  96.08552
_cell_angle_beta   116.55096
_cell_angle_gamma  116.55096
_cell_volume       161.88239
_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 0.69823 0.69823 1.00000
  Mg2 Mg 1.00000 0.30177 0.30177 1.00000
  In1 In 0.50000 0.75000 0.25000 1.00000
  In2 In 0.50000 0.25000 0.75000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.73972 0.26028 1.00000
  Pd2 Pd 0.47944 0.73972 0.73972 1.00000
  Pd3 Pd 0.00000 0.26028 0.73972 1.00000
  Pd4 Pd 0.52056 0.26028 0.26028 1.00000
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