Navigation

HEAS Data Platform · Materials Science Database

MoAu3

Alexandria ALEX

Alex-ID: agm005490723 · Space group: Pm-3n (#223)

Basic Information

Formula
MoAu3
Alex-ID
agm005490723
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
147.15
ų
Cell a
5.2794
Å
Cell b
5.2794
Å
Cell c
5.2794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoAu3
Mo
2.00 · 25.0%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4629
eV/atom
Formation energy
0.4629
eV/atom
Corrected total energy
-37.6235
eV
Raw total energy
-37.6235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9743
Total magnetisation
5.9924
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Au Mo

Computed at

2023-03-19 02:27:31.981499

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: agm005490723).

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 agm005490723
data_agm005490723
_cell_length_a     5.27941
_cell_length_b     5.27941
_cell_length_c     5.27941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.14825
_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 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.25000 0.50000 1.00000
  Au2 Au 0.00000 0.75000 0.50000 1.00000
  Au3 Au 0.25000 0.50000 0.00000 1.00000
  Au4 Au 0.50000 0.00000 0.25000 1.00000
  Au5 Au 0.50000 0.00000 0.75000 1.00000
  Au6 Au 0.75000 0.50000 0.00000 1.00000
Get direct link