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Mn2Pd4Pt5

Alexandria ALEX

Alex-ID: agm005669133 · Space group: Immm (#71)

Basic Information

Formula
Mn2Pd4Pt5
Alex-ID
agm005669133
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
178.09
ų
Cell a
4.4310
Å
Cell b
6.8627
Å
Cell c
6.8626
Å
α angle
67.89
°
β angle
71.17
°
γ angle
71.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd4Pt5
Mn
2.00 · 18.2%
Pd
4.00 · 36.4%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2423
eV/atom
Formation energy
0.0111
eV/atom
Corrected total energy
-69.4285
eV
Raw total energy
-69.4285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.2594
Total magnetisation
8.5165
μB

Additional Information

Prototype ID

A2B4C5_160_spg71

Decomposition

MnPd4Pt3 MnPd4Pt MnPt3

Computed at

2023-06-22 03:31:56.327551

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: agm005669133).

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 agm005669133
data_agm005669133
_cell_length_a     4.43105
_cell_length_b     6.86266
_cell_length_c     6.86256
_cell_angle_alpha  67.88749
_cell_angle_beta   71.16511
_cell_angle_gamma  71.16540
_cell_volume       178.09232
_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 0.86462 0.13538 0.13539 1.00000
  Mn2 Mn 0.13538 0.86462 0.86461 1.00000
  Pd1 Pd 0.37461 0.62540 0.62539 1.00000
  Pd2 Pd 1.00000 0.30053 0.69948 1.00000
  Pd3 Pd 0.62539 0.37460 0.37461 1.00000
  Pd4 Pd 0.00000 0.69947 0.30052 1.00000
  Pt1 Pt 0.73383 0.59918 0.93316 1.00000
  Pt2 Pt 0.26617 0.40082 0.06684 1.00000
  Pt3 Pt 0.73384 0.93315 0.59917 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.26616 0.06685 0.40083 1.00000
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