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MnPtAu2

Alexandria ALEX

Alex-ID: agm005684007 · Space group: I4/mmm (#139)

Basic Information

Formula
MnPtAu2
Alex-ID
agm005684007
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.13
ų
Cell a
4.0538
Å
Cell b
4.0538
Å
Cell c
8.5915
Å
α angle
103.61
°
β angle
103.61
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPtAu2
Mn
2.00 · 25.0%
Pt
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.1562
eV/atom
Corrected total energy
-44.8739
eV
Raw total energy
-44.8739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
2.5867
Total magnetisation
8.8715
μB

Additional Information

Prototype ID

ABC2_52_spg139

Decomposition

MnPt2 MnAu4

Computed at

2023-07-12 06:40:44.246444

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: agm005684007).

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 agm005684007
data_agm005684007
_cell_length_a     4.05375
_cell_length_b     4.05375
_cell_length_c     8.59153
_cell_angle_alpha  103.61307
_cell_angle_beta   103.61307
_cell_angle_gamma  90.01860
_cell_volume       133.13043
_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 0.36195 0.36195 0.22479 1.00000
  Mn2 Mn 0.63805 0.63805 0.77521 1.00000
  Pt1 Pt 0.25002 0.74998 0.00000 1.00000
  Pt2 Pt 0.74998 0.25002 1.00000 1.00000
  Au1 Au 0.87375 0.87375 0.24791 1.00000
  Au2 Au 0.12625 0.12625 0.75209 1.00000
  Au3 Au 0.50000 0.00000 0.50000 1.00000
  Au4 Au 0.00000 0.50000 0.50000 1.00000
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