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Mn(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005650117 · Space group: C2/m (#12)

Basic Information

Formula
Mn(Pd3Pt)2
Alex-ID
agm005650117
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.42
ų
Cell a
3.9521
Å
Cell b
4.8238
Å
Cell c
8.3461
Å
α angle
72.79
°
β angle
76.30
°
γ angle
65.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Pd3Pt)2
Mn
1.00 · 11.1%
Pd
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.1126
eV/atom
Corrected total energy
-53.5159
eV
Raw total energy
-53.5159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.9399
Total magnetisation
4.6293
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

MnPd4Pt3 MnPd4Pt Pd

Computed at

2023-07-08 18:15:34.591401

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: agm005650117).

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 agm005650117
data_agm005650117
_cell_length_a     3.95207
_cell_length_b     4.82379
_cell_length_c     8.34605
_cell_angle_alpha  72.79146
_cell_angle_beta   76.30423
_cell_angle_gamma  65.81755
_cell_volume       137.42389
_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 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.66719 0.72061 0.94501 1.00000
  Pd2 Pd 0.33281 0.27939 0.05499 1.00000
  Pd3 Pd 0.99687 0.83407 0.17217 1.00000
  Pd4 Pd 0.33048 0.94859 0.39044 1.00000
  Pd5 Pd 0.00313 0.16593 0.82783 1.00000
  Pd6 Pd 0.66952 0.05141 0.60956 1.00000
  Pt1 Pt 0.33921 0.60397 0.71763 1.00000
  Pt2 Pt 0.66079 0.39603 0.28237 1.00000
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