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MnPt3Au2

Alexandria ALEX

Alex-ID: agm005707096 · Space group: Cmmm (#65)

Basic Information

Formula
MnPt3Au2
Alex-ID
agm005707096
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.20
ų
Cell a
6.3954
Å
Cell b
6.3954
Å
Cell c
7.9601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPt3Au2
Mn
2.00 · 16.7%
Pt
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.1072
eV/atom
Corrected total energy
-69.2633
eV
Raw total energy
-69.2633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.1857
Total magnetisation
9.0240
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

MnPt3 Au

Computed at

2023-09-03 02:08:39.257848

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: agm005707096).

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 agm005707096
data_agm005707096
_cell_length_a     6.39537
_cell_length_b     6.39537
_cell_length_c     7.96007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.38018
_cell_volume       194.20487
_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 0.33783 0.66217 0.00000 1.00000
  Mn2 Mn 0.66217 0.33783 0.00000 1.00000
  Pt1 Pt 0.82955 0.17045 0.76935 1.00000
  Pt2 Pt 0.50000 0.50000 0.24484 1.00000
  Pt3 Pt 0.17045 0.82955 0.23065 1.00000
  Pt4 Pt 0.82955 0.17045 0.23065 1.00000
  Pt5 Pt 0.17045 0.82955 0.76935 1.00000
  Pt6 Pt 0.50000 0.50000 0.75516 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.33154 0.66846 0.50000 1.00000
  Au4 Au 0.66846 0.33154 0.50000 1.00000
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