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HEAS Data Platform · Materials Science Database

MnFePd6

Alexandria ALEX

Alex-ID: agm069397486 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
MnFePd6
Alex-ID
agm069397486
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
476.89
ų
Cell a
6.7635
Å
Cell b
6.7635
Å
Cell c
11.0723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFePd6
Mn
4.00 · 12.5%
Fe
4.00 · 12.5%
Pd
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1696
eV/atom
Corrected total energy
-200.5844
eV
Raw total energy
-200.5844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2971
Total magnetisation
36.4858
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

MnFePd6

Computed at

2024-09-30 13:59:53.501964

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: agm069397486).

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 agm069397486
data_agm069397486
_cell_length_a     6.76350
_cell_length_b     6.76350
_cell_length_c     11.07231
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.68733
_cell_volume       476.89486
_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
  Mn1 Mn 0.74901 0.25099 0.00000 1.00000
  Mn2 Mn 0.25099 0.74901 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.24929 1.00000
  Mn4 Mn 0.50000 0.50000 0.75071 1.00000
  Fe1 Fe 0.74888 0.25112 0.50000 1.00000
  Fe2 Fe 0.25112 0.74888 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.24859 1.00000
  Fe4 Fe 0.00000 0.00000 0.75141 1.00000
  Pd1 Pd 0.75044 0.24956 0.25282 1.00000
  Pd2 Pd 0.37355 0.12259 0.37627 1.00000
  Pd3 Pd 0.62645 0.87741 0.37627 1.00000
  Pd4 Pd 0.24956 0.75044 0.25282 1.00000
  Pd5 Pd 0.87741 0.62645 0.37627 1.00000
  Pd6 Pd 0.12259 0.37355 0.37627 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
  Pd8 Pd 0.62784 0.87676 0.12629 1.00000
  Pd9 Pd 0.87676 0.62784 0.12629 1.00000
  Pd10 Pd 0.75044 0.24956 0.74718 1.00000
  Pd11 Pd 0.37216 0.12324 0.87371 1.00000
  Pd12 Pd 0.62784 0.87676 0.87371 1.00000
  Pd13 Pd 0.24956 0.75044 0.74718 1.00000
  Pd14 Pd 0.87676 0.62784 0.87371 1.00000
  Pd15 Pd 0.12324 0.37216 0.87371 1.00000
  Pd16 Pd 0.00000 0.00000 0.50000 1.00000
  Pd17 Pd 0.62645 0.87741 0.62373 1.00000
  Pd18 Pd 0.87741 0.62645 0.62373 1.00000
  Pd19 Pd 0.50000 0.50000 0.00000 1.00000
  Pd20 Pd 0.12324 0.37216 0.12629 1.00000
  Pd21 Pd 0.37216 0.12324 0.12629 1.00000
  Pd22 Pd 0.50000 0.50000 0.50000 1.00000
  Pd23 Pd 0.12259 0.37355 0.62373 1.00000
  Pd24 Pd 0.37355 0.12259 0.62373 1.00000
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