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Mn2Pd3Pt4

Alexandria ALEX

Alex-ID: agm005653708 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Pd3Pt4
Alex-ID
agm005653708
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.04
ų
Cell a
3.9697
Å
Cell b
4.8128
Å
Cell c
8.3082
Å
α angle
73.08
°
β angle
90.05
°
γ angle
65.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd3Pt4
Mn
2.00 · 22.2%
Pd
3.00 · 33.3%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.2303
eV/atom
Corrected total energy
-60.3423
eV
Raw total energy
-60.3423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.7378
Total magnetisation
8.6711
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Mn2PdPt5 MnPd4Pt Mn2Pd5Pt

Computed at

2023-06-30 20:33:55.878283

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: agm005653708).

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 agm005653708
data_agm005653708
_cell_length_a     3.96970
_cell_length_b     4.81278
_cell_length_c     8.30821
_cell_angle_alpha  73.07979
_cell_angle_beta   90.05105
_cell_angle_gamma  65.67489
_cell_volume       137.04361
_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 0.33460 0.33082 0.78057 1.00000
  Mn2 Mn 0.66540 0.66918 0.21943 1.00000
  Pd1 Pd 0.33272 0.33455 0.44833 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66728 0.66545 0.55167 1.00000
  Pt1 Pt 0.66681 0.66655 0.89029 1.00000
  Pt2 Pt 0.99514 0.00931 0.33061 1.00000
  Pt3 Pt 0.00486 0.99069 0.66939 1.00000
  Pt4 Pt 0.33319 0.33345 0.10971 1.00000
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