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Mg2Fe3Pd

Alexandria ALEX

Alex-ID: agm002344239 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Mg2Fe3Pd
Alex-ID
agm002344239
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
178.96
ų
Cell a
4.8930
Å
Cell b
4.8930
Å
Cell c
8.6316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Fe3Pd
Mg
4.00 · 33.3%
Fe
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2382
eV/atom
Formation energy
-0.0325
eV/atom
Corrected total energy
-67.9298
eV
Raw total energy
-67.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
12.6600
Total magnetisation
14.4276
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Mg2Pd Fe

Computed at

2019-02-27 05:46:44

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: agm002344239).

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 agm002344239
data_agm002344239
_cell_length_a     4.89304
_cell_length_b     4.89304
_cell_length_c     8.63161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00393
_cell_volume       178.96309
_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 0.66667 0.33333 0.93797 1.00000
  Mg2 Mg 0.33333 0.66667 0.43797 1.00000
  Mg3 Mg 0.66667 0.33333 0.56203 1.00000
  Mg4 Mg 0.33333 0.66667 0.06203 1.00000
  Fe1 Fe 0.17422 0.82578 0.75000 1.00000
  Fe2 Fe 0.82579 0.65155 0.25000 1.00000
  Fe3 Fe 0.34845 0.17421 0.25000 1.00000
  Fe4 Fe 0.65155 0.82579 0.75000 1.00000
  Fe5 Fe 0.17421 0.34845 0.75000 1.00000
  Fe6 Fe 0.82578 0.17422 0.25000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
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