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Mg5(In2Pd)2

Alexandria ALEX

Alex-ID: agm005673588 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Mg5(In2Pd)2
Alex-ID
agm005673588
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
458.88
ų
Cell a
3.5459
Å
Cell b
7.5125
Å
Cell c
17.2261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(In2Pd)2
Mg
10.00 · 45.5%
In
8.00 · 36.4%
Pd
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.3336
eV/atom
Corrected total energy
-66.2140
eV
Raw total energy
-66.2140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
6.1471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

MgIn6 Mg2InPd Mg4In3

Computed at

2023-06-22 04:31:28.291057

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: agm005673588).

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 agm005673588
data_agm005673588
_cell_length_a     3.54593
_cell_length_b     7.51250
_cell_length_c     17.22613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       458.88364
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.24699 0.22130 1.00000
  Mg4 Mg 0.00000 0.75301 0.77870 1.00000
  Mg5 Mg 0.00000 0.74699 0.27870 1.00000
  Mg6 Mg 0.00000 0.25301 0.72130 1.00000
  Mg7 Mg 0.00000 0.37416 0.41624 1.00000
  Mg8 Mg 0.00000 0.62584 0.58376 1.00000
  Mg9 Mg 0.00000 0.87416 0.08376 1.00000
  Mg10 Mg 0.00000 0.12584 0.91624 1.00000
  In1 In 0.50000 0.30230 0.56455 1.00000
  In2 In 0.50000 0.69770 0.43545 1.00000
  In3 In 0.50000 0.80230 0.93545 1.00000
  In4 In 0.50000 0.19770 0.06455 1.00000
  In5 In 0.50000 0.42444 0.85120 1.00000
  In6 In 0.50000 0.57556 0.14880 1.00000
  In7 In 0.50000 0.92444 0.64880 1.00000
  In8 In 0.50000 0.07556 0.35120 1.00000
  Pd1 Pd 0.50000 0.46359 0.30411 1.00000
  Pd2 Pd 0.50000 0.53641 0.69589 1.00000
  Pd3 Pd 0.50000 0.96359 0.19589 1.00000
  Pd4 Pd 0.50000 0.03641 0.80411 1.00000
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