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Mo5Au

Alexandria ALEX

Alex-ID: agm005456458 · Space group: Cm (#8)

Basic Information

Formula
Mo5Au
Alex-ID
agm005456458
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.29
ų
Cell a
5.5081
Å
Cell b
5.5081
Å
Cell c
7.0796
Å
α angle
76.28
°
β angle
76.28
°
γ angle
27.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo5Au
Mo
5.00 · 83.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
0.2889
eV/atom
Corrected total energy
-55.6995
eV
Raw total energy
-55.6995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Au Mo

Computed at

2023-03-21 15:03:20.398009

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: agm005456458).

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 agm005456458
data_agm005456458
_cell_length_a     5.50813
_cell_length_b     5.50813
_cell_length_c     7.07958
_cell_angle_alpha  76.28332
_cell_angle_beta   76.28332
_cell_angle_gamma  27.84547
_cell_volume       97.28629
_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
  Mo1 Mo 0.60159 0.60159 0.28691 1.00000
  Mo2 Mo 0.33639 0.33639 0.32118 1.00000
  Mo3 Mo 0.94327 0.94327 0.62261 1.00000
  Mo4 Mo 0.67500 0.67500 0.65555 1.00000
  Mo5 Mo 0.27334 0.27334 0.95500 1.00000
  Au1 Au 0.00375 0.00375 0.99209 1.00000
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