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Mo5Au4

Alexandria ALEX

Alex-ID: agm005503149 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo5Au4
Alex-ID
agm005503149
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.68
ų
Cell a
6.4068
Å
Cell b
6.4068
Å
Cell c
6.4068
Å
α angle
95.64
°
β angle
95.64
°
γ angle
143.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo5Au4
Mo
5.00 · 55.6%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
0.1774
eV/atom
Corrected total energy
-65.6686
eV
Raw total energy
-65.6685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
6.6158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Au Mo

Computed at

2023-03-19 13:56:44.343294

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: agm005503149).

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 agm005503149
data_agm005503149
_cell_length_a     6.40683
_cell_length_b     6.40683
_cell_length_c     6.40683
_cell_angle_alpha  95.63959
_cell_angle_beta   95.63959
_cell_angle_gamma  143.46169
_cell_volume       148.67797
_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 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.34080 0.34080 0.68160 1.00000
  Mo3 Mo 0.34080 0.65920 0.00000 1.00000
  Mo4 Mo 0.65920 0.34080 0.00000 1.00000
  Mo5 Mo 0.65920 0.65920 0.31840 1.00000
  Au1 Au 0.00000 0.32800 0.32800 1.00000
  Au2 Au 0.00000 0.67200 0.67200 1.00000
  Au3 Au 0.32800 0.00000 0.32800 1.00000
  Au4 Au 0.67200 0.00000 0.67200 1.00000
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