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MoAu2

Alexandria ALEX

Alex-ID: agm005432674 · Space group: C2/m (#12)

Basic Information

Formula
MoAu2
Alex-ID
agm005432674
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.66
ų
Cell a
6.6760
Å
Cell b
6.6760
Å
Cell c
5.8392
Å
α angle
76.46
°
β angle
76.46
°
γ angle
24.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoAu2
Mo
2.00 · 33.3%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
0.1878
eV/atom
Corrected total energy
-33.6448
eV
Raw total energy
-33.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
5.0199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Au Mo

Computed at

2023-03-21 15:19:27.317262

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: agm005432674).

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 agm005432674
data_agm005432674
_cell_length_a     6.67602
_cell_length_b     6.67602
_cell_length_c     5.83916
_cell_angle_alpha  76.46241
_cell_angle_beta   76.46241
_cell_angle_gamma  24.22050
_cell_volume       103.66114
_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 0.50031 0.50031 0.21846 1.00000
  Mo2 Mo 0.49969 0.49969 0.78154 1.00000
  Au1 Au 0.16999 0.16999 0.90416 1.00000
  Au2 Au 0.83001 0.83001 0.09584 1.00000
  Au3 Au 0.14960 0.14960 0.42248 1.00000
  Au4 Au 0.85040 0.85040 0.57752 1.00000
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