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Mo2AuS

Alexandria ALEX

Alex-ID: agm002883993 · Space group: I-42d (#122)

Basic Information

Formula
Mo2AuS
Alex-ID
agm002883993
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
136.80
ų
Cell a
3.7783
Å
Cell b
3.7783
Å
Cell c
9.9485
Å
α angle
79.05
°
β angle
79.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2AuS
Mo
4.00 · 50.0%
Au
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9728
eV/atom
Formation energy
0.4790
eV/atom
Corrected total energy
-54.3021
eV
Raw total energy
-52.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.7679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Mo Au MoS2

Computed at

2017-01-01 21:12:46

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: agm002883993).

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 agm002883993
data_agm002883993
_cell_length_a     3.77827
_cell_length_b     3.77827
_cell_length_c     9.94850
_cell_angle_alpha  79.05356
_cell_angle_beta   79.05356
_cell_angle_gamma  90.00000
_cell_volume       136.80106
_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 0.59504 0.12500 0.25000 1.00000
  Mo2 Mo 0.15496 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.40496 0.75000 1.00000
  Mo4 Mo 0.87500 0.84504 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
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