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MnPd6Pt

Alexandria ALEX

Alex-ID: agm070112754 · Space group: I4/mmm (#139)

Basic Information

Formula
MnPd6Pt
Alex-ID
agm070112754
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.97
ų
Cell a
8.3430
Å
Cell b
8.3430
Å
Cell c
8.3430
Å
α angle
152.70
°
β angle
152.70
°
γ angle
39.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPd6Pt
Mn
1.00 · 12.5%
Pd
6.00 · 75.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.1364
eV/atom
Corrected total energy
-47.5059
eV
Raw total energy
-47.5059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8267
Total magnetisation
5.2419
μB

Additional Information

Prototype ID

ABC6_633_spg12

Decomposition

MnPd4Pt Pd

Computed at

2025-03-01 08:04:14

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: agm070112754).

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 agm070112754
data_agm070112754
_cell_length_a     8.34299
_cell_length_b     8.34299
_cell_length_c     8.34299
_cell_angle_alpha  152.69661
_cell_angle_beta   152.69661
_cell_angle_gamma  38.99689
_cell_volume       121.97491
_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 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.24787 0.24787 0.00000 1.00000
  Pd2 Pd 0.87770 0.37770 0.50000 1.00000
  Pd3 Pd 0.37770 0.87770 0.50000 1.00000
  Pd4 Pd 0.12230 0.62230 0.50000 1.00000
  Pd5 Pd 0.75213 0.75213 0.00000 1.00000
  Pd6 Pd 0.62230 0.12230 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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