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Mo4Au3

Alexandria ALEX

Alex-ID: agm005487923 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo4Au3
Alex-ID
agm005487923
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.97
ų
Cell a
10.8418
Å
Cell b
10.8418
Å
Cell c
10.8418
Å
α angle
162.28
°
β angle
162.28
°
γ angle
25.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo4Au3
Mo
4.00 · 57.1%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2306
eV/atom
Formation energy
0.2306
eV/atom
Corrected total energy
-51.5422
eV
Raw total energy
-51.5422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Au Mo

Computed at

2023-03-18 00:05:20.476967

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: agm005487923).

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 agm005487923
data_agm005487923
_cell_length_a     10.84179
_cell_length_b     10.84179
_cell_length_c     10.84179
_cell_angle_alpha  162.28390
_cell_angle_beta   162.28390
_cell_angle_gamma  25.15623
_cell_volume       117.97240
_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 0.13625 0.13625 0.00000 1.00000
  Mo2 Mo 0.42331 0.42331 0.00000 1.00000
  Mo3 Mo 0.57669 0.57669 0.00000 1.00000
  Mo4 Mo 0.86375 0.86375 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.28619 0.28619 0.00000 1.00000
  Au3 Au 0.71381 0.71381 0.00000 1.00000
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