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Mn2Pd2Pt3

Alexandria ALEX

Alex-ID: agm010035137 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Pd2Pt3
Alex-ID
agm010035137
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.68
ų
Cell a
4.8557
Å
Cell b
4.8557
Å
Cell c
8.1746
Å
α angle
86.22
°
β angle
86.22
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd2Pt3
Mn
2.00 · 28.6%
Pd
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.1989
eV/atom
Corrected total energy
-48.3812
eV
Raw total energy
-48.3812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
10.1107
Total magnetisation
8.6221
μB

Additional Information

Prototype ID

A2B2C3_237_spg12

Decomposition

Mn2PdPt5 Mn2PdPt3 Mn2Pd5Pt

Computed at

2024-03-29 21:34:31

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: agm010035137).

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 agm010035137
data_agm010035137
_cell_length_a     4.85574
_cell_length_b     4.85574
_cell_length_c     8.17456
_cell_angle_alpha  86.21845
_cell_angle_beta   86.21845
_cell_angle_gamma  33.69818
_cell_volume       106.68207
_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 0.43093 0.43093 0.28834 1.00000
  Mn2 Mn 0.56907 0.56907 0.71166 1.00000
  Pd1 Pd 0.28000 0.28000 0.85558 1.00000
  Pd2 Pd 0.72000 0.72000 0.14442 1.00000
  Pt1 Pt 0.14017 0.14017 0.43042 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.85983 0.85983 0.56958 1.00000
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