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Mg4In12Pd

Alexandria ALEX

Alex-ID: agm099622153 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg4In12Pd
Alex-ID
agm099622153
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
435.53
ų
Cell a
9.3409
Å
Cell b
9.3409
Å
Cell c
4.9916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4In12Pd
Mg
4.00 · 23.5%
In
12.00 · 70.6%
Pd
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.0137
eV/atom
Corrected total energy
-45.0396
eV
Raw total energy
-45.0396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

MgIn6 Mg2InPd Mg4In3

Computed at

2025-04-16 09:39:57

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: agm099622153).

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 agm099622153
data_agm099622153
_cell_length_a     9.34092
_cell_length_b     9.34092
_cell_length_c     4.99162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.53283
_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 0.74062 0.74062 0.00000 1.00000
  Mg2 Mg 0.25938 0.74062 0.00000 1.00000
  Mg3 Mg 0.74062 0.25938 0.00000 1.00000
  Mg4 Mg 0.25938 0.25938 0.00000 1.00000
  In1 In 0.00000 0.71359 0.50000 1.00000
  In2 In 0.50000 0.74162 0.50000 1.00000
  In3 In 0.00000 0.28641 0.50000 1.00000
  In4 In 0.50000 0.25838 0.50000 1.00000
  In5 In 0.71359 0.00000 0.50000 1.00000
  In6 In 0.28641 0.00000 0.50000 1.00000
  In7 In 0.74162 0.50000 0.50000 1.00000
  In8 In 0.25838 0.50000 0.50000 1.00000
  In9 In 0.00000 0.00000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.00000 1.00000
  In11 In 0.00000 0.50000 0.00000 1.00000
  In12 In 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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