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MoAu8

Alexandria ALEX

Alex-ID: agm005502262 · Space group: I4/mmm (#139)

Basic Information

Formula
MoAu8
Alex-ID
agm005502262
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.58
ų
Cell a
7.6485
Å
Cell b
7.6485
Å
Cell c
7.6485
Å
α angle
92.03
°
β angle
92.03
°
γ angle
158.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoAu8
Mo
1.00 · 11.1%
Au
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
0.1553
eV/atom
Corrected total energy
-35.6523
eV
Raw total energy
-35.6523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.5814
Total magnetisation
1.3785
μB

Additional Information

Prototype ID

AB8_30_spg139

Decomposition

Au Mo

Computed at

2023-03-19 13:59:44.718380

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: agm005502262).

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 agm005502262
data_agm005502262
_cell_length_a     7.64855
_cell_length_b     7.64855
_cell_length_c     7.64855
_cell_angle_alpha  92.03324
_cell_angle_beta   92.03324
_cell_angle_gamma  158.28586
_cell_volume       162.57961
_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
  Au1 Au 0.33356 0.00000 0.33356 1.00000
  Au2 Au 0.66644 0.00000 0.66644 1.00000
  Au3 Au 0.00000 0.66644 0.66644 1.00000
  Au4 Au 0.33616 0.66384 0.00000 1.00000
  Au5 Au 0.66384 0.66384 0.32767 1.00000
  Au6 Au 0.00000 0.33356 0.33356 1.00000
  Au7 Au 0.33616 0.33616 0.67233 1.00000
  Au8 Au 0.66384 0.33616 0.00000 1.00000
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