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MgInPd5

Alexandria ALEX

Alex-ID: agm003761663 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
MgInPd5
Alex-ID
agm003761663
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
126.73
ų
Cell a
9.3095
Å
Cell b
5.2566
Å
Cell c
5.9398
Å
α angle
116.26
°
β angle
141.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgInPd5
Mg
1.00 · 14.3%
In
1.00 · 14.3%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2903
eV/atom
Formation energy
-0.2224
eV/atom
Corrected total energy
-31.8851
eV
Raw total energy
-31.8851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_514_spg44

Decomposition

Mg2InPd5 InPd3 MgPd3

Computed at

2022-04-24 13:42:10.248396

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: agm003761663).

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 agm003761663
data_agm003761663
_cell_length_a     9.30953
_cell_length_b     5.25657
_cell_length_c     5.93977
_cell_angle_alpha  116.26280
_cell_angle_beta   141.59701
_cell_angle_gamma  90.00000
_cell_volume       126.72633
_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 0.80432 1.00000 1.00000 1.00000
  In1 In 0.09113 0.50000 0.00000 1.00000
  Pd1 Pd 0.31597 0.24754 0.49508 1.00000
  Pd2 Pd 0.81878 0.50000 0.00000 1.00000
  Pd3 Pd 0.82090 0.75246 0.50492 1.00000
  Pd4 Pd 0.33980 0.75518 1.00000 1.00000
  Pd5 Pd 0.33980 0.24482 1.00000 1.00000
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