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MgFePd6

Alexandria ALEX

Alex-ID: agm005771331 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgFePd6
Alex-ID
agm005771331
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
121.21
ų
Cell a
3.9312
Å
Cell b
3.9312
Å
Cell c
7.8430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFePd6
Mg
1.00 · 12.5%
Fe
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.2839
eV/atom
Corrected total energy
-43.4855
eV
Raw total energy
-43.4855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4495
Total magnetisation
4.1024
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Fe2Pd7 FePd2 MgPd3

Computed at

2023-07-24 23:02:29.833750

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: agm005771331).

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 agm005771331
data_agm005771331
_cell_length_a     3.93117
_cell_length_b     3.93117
_cell_length_c     7.84304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.20742
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.25777 1.00000
  Pd4 Pd 0.50000 0.00000 0.74223 1.00000
  Pd5 Pd 0.00000 0.50000 0.25777 1.00000
  Pd6 Pd 0.00000 0.50000 0.74223 1.00000
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