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Mg3PtAu2

Alexandria ALEX

Alex-ID: agm033304477 · Space group: C2/m (#12)

Basic Information

Formula
Mg3PtAu2
Alex-ID
agm033304477
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.81
ų
Cell a
7.2260
Å
Cell b
7.2260
Å
Cell c
8.0634
Å
α angle
57.49
°
β angle
122.51
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3PtAu2
Mg
6.00 · 50.0%
Pt
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.6781
eV/atom
Corrected total energy
-42.9907
eV
Raw total energy
-42.9907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0748
eV
DOS at Fermi level
3.0615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

MgPt Mg6PtAu5

Computed at

2024-12-22 08:13:41

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: agm033304477).

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 agm033304477
data_agm033304477
_cell_length_a     7.22596
_cell_length_b     7.22596
_cell_length_c     8.06339
_cell_angle_alpha  57.49317
_cell_angle_beta   122.50683
_cell_angle_gamma  143.20937
_cell_volume       207.81444
_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
  Mg1 Mg 0.58971 0.41029 0.26056 1.00000
  Mg2 Mg 0.74880 0.25120 0.73774 1.00000
  Mg3 Mg 0.41029 0.58971 0.73944 1.00000
  Mg4 Mg 0.08087 0.91913 0.74381 1.00000
  Mg5 Mg 0.91913 0.08087 0.25619 1.00000
  Mg6 Mg 0.25120 0.74880 0.26226 1.00000
  Pt1 Pt 0.83453 0.16547 0.50032 1.00000
  Pt2 Pt 0.16547 0.83453 0.49968 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.33188 0.66812 0.99797 1.00000
  Au4 Au 0.66812 0.33188 0.00203 1.00000
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