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Mn2Pd2Pt5

Alexandria ALEX

Alex-ID: agm009074015 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Pd2Pt5
Alex-ID
agm009074015
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.40
ų
Cell a
4.8015
Å
Cell b
4.8015
Å
Cell c
8.2756
Å
α angle
74.63
°
β angle
74.63
°
γ angle
48.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd2Pt5
Mn
2.00 · 22.2%
Pd
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.2309
eV/atom
Corrected total energy
-61.2432
eV
Raw total energy
-61.2432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
9.5295
Total magnetisation
9.0169
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

MnPd4Pt MnPt3

Computed at

2024-03-06 21:54:32.432226

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: agm009074015).

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 agm009074015
data_agm009074015
_cell_length_a     4.80153
_cell_length_b     4.80153
_cell_length_c     8.27560
_cell_angle_alpha  74.63206
_cell_angle_beta   74.63206
_cell_angle_gamma  48.82671
_cell_volume       137.39616
_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 0.65652 0.65652 0.62077 1.00000
  Mn2 Mn 0.34348 0.34348 0.37923 1.00000
  Pd1 Pd 0.66903 0.66903 0.94066 1.00000
  Pd2 Pd 0.33097 0.33097 0.05934 1.00000
  Pt1 Pt 0.67180 0.67180 0.29106 1.00000
  Pt2 Pt 0.32820 0.32820 0.70894 1.00000
  Pt3 Pt 0.00052 0.00052 0.16815 1.00000
  Pt4 Pt 0.99948 0.99948 0.83185 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
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