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MoAu

Alexandria ALEX

Alex-ID: agm005456496 · Space group: Cm (#8)

Basic Information

Formula
MoAu
Alex-ID
agm005456496
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.54
ų
Cell a
5.5993
Å
Cell b
5.5993
Å
Cell c
6.8072
Å
α angle
75.66
°
β angle
75.66
°
γ angle
29.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoAu
Mo
3.00 · 50.0%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
0.2210
eV/atom
Corrected total energy
-40.9992
eV
Raw total energy
-40.9992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1540_spg8

Decomposition

Au Mo

Computed at

2023-03-21 15:10:21.793626

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: agm005456496).

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 agm005456496
data_agm005456496
_cell_length_a     5.59926
_cell_length_b     5.59926
_cell_length_c     6.80719
_cell_angle_alpha  75.65919
_cell_angle_beta   75.65919
_cell_angle_gamma  29.48431
_cell_volume       101.53716
_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 0.98640 0.98640 0.98483 1.00000
  Mo2 Mo 0.94594 0.94594 0.62848 1.00000
  Mo3 Mo 0.28838 0.28838 0.94333 1.00000
  Au1 Au 0.60934 0.60934 0.26233 1.00000
  Au2 Au 0.33703 0.33703 0.33889 1.00000
  Au3 Au 0.66625 0.66625 0.67547 1.00000
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