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Mn3PdPt2

Alexandria ALEX

Alex-ID: agm014701304 · Space group: Imma (#74)

Basic Information

Formula
Mn3PdPt2
Alex-ID
agm014701304
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
182.62
ų
Cell a
7.7318
Å
Cell b
7.7318
Å
Cell c
7.7318
Å
α angle
146.02
°
β angle
134.53
°
γ angle
57.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3PdPt2
Mn
6.00 · 50.0%
Pd
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.2841
eV/atom
Corrected total energy
-93.1638
eV
Raw total energy
-93.1638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
4.1684
Total magnetisation
26.7593
μB

Additional Information

Prototype ID

AB2C3_2251_spg2

Decomposition

Mn5PdPt4 Mn5Pd4Pt

Computed at

2024-09-14 02:05:27.832224

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: agm014701304).

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 agm014701304
data_agm014701304
_cell_length_a     7.73185
_cell_length_b     7.73185
_cell_length_c     7.73185
_cell_angle_alpha  146.02499
_cell_angle_beta   134.53108
_cell_angle_gamma  57.95552
_cell_volume       182.62204
_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 0.33401 0.83360 0.50041 1.00000
  Mn2 Mn 0.16681 0.16640 0.00041 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Mn4 Mn 0.66599 0.16640 0.49959 1.00000
  Mn5 Mn 0.50000 0.50000 0.00000 1.00000
  Mn6 Mn 0.83319 0.83360 0.99959 1.00000
  Pd1 Pd 0.91709 0.66709 0.25000 1.00000
  Pd2 Pd 0.08291 0.33291 0.75000 1.00000
  Pt1 Pt 0.58265 0.33265 0.25000 1.00000
  Pt2 Pt 0.24978 0.99978 0.25000 1.00000
  Pt3 Pt 0.41735 0.66735 0.75000 1.00000
  Pt4 Pt 0.75022 0.00022 0.75000 1.00000
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