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MoAu2

Alexandria ALEX

Alex-ID: agm005481470 · Space group: I4/mcm (#140)

Basic Information

Formula
MoAu2
Alex-ID
agm005481470
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
110.12
ų
Cell a
5.3304
Å
Cell b
5.3304
Å
Cell c
5.3304
Å
α angle
102.35
°
β angle
102.35
°
γ angle
124.91
°

Composition

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

Energy & Stability

Energy above hull
0.4127
eV/atom
Formation energy
0.4127
eV/atom
Corrected total energy
-32.2954
eV
Raw total energy
-32.2954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
5.8107
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

Au Mo

Computed at

2023-03-21 15:04:35.805196

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: agm005481470).

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 agm005481470
data_agm005481470
_cell_length_a     5.33036
_cell_length_b     5.33036
_cell_length_c     5.33036
_cell_angle_alpha  102.34774
_cell_angle_beta   102.34774
_cell_angle_gamma  124.91154
_cell_volume       110.11764
_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 0.75000 0.75000 0.00000 1.00000
  Mo2 Mo 0.25000 0.25000 0.00000 1.00000
  Au1 Au 0.85024 0.64976 0.50000 1.00000
  Au2 Au 0.64976 0.14976 0.79951 1.00000
  Au3 Au 0.35024 0.85024 0.20049 1.00000
  Au4 Au 0.14976 0.35024 0.50000 1.00000
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