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Mg6PtAu5

Alexandria ALEX

Alex-ID: agm033553323 · Space group: P2/m (#10)

Basic Information

Formula
Mg6PtAu5
Alex-ID
agm033553323
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
211.84
ų
Cell a
3.3555
Å
Cell b
7.2672
Å
Cell c
9.1787
Å
α angle
71.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6PtAu5
Mg
6.00 · 50.0%
Pt
1.00 · 8.3%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.6445
eV/atom
Corrected total energy
-39.7759
eV
Raw total energy
-39.7759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_112_spg2

Decomposition

Mg6PtAu5

Computed at

2024-08-24 23:44:16.927001

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: agm033553323).

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 agm033553323
data_agm033553323
_cell_length_a     3.35546
_cell_length_b     7.26725
_cell_length_c     9.17866
_cell_angle_alpha  71.16841
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.84073
_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 0.00000 0.82232 0.41913 1.00000
  Mg2 Mg 0.00000 0.16693 0.08404 1.00000
  Mg3 Mg 0.00000 0.17768 0.58087 1.00000
  Mg4 Mg 0.00000 0.50210 0.74122 1.00000
  Mg5 Mg 0.00000 0.49790 0.25878 1.00000
  Mg6 Mg 0.00000 0.83307 0.91596 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.83193 0.16769 1.00000
  Au2 Au 0.50000 0.16807 0.83231 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.50000 0.83724 0.66428 1.00000
  Au5 Au 0.50000 0.16276 0.33572 1.00000
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