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Ga40Mo8Au

Alexandria ALEX

Alex-ID: agm005288673 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ga40Mo8Au
Alex-ID
agm005288673
Elements
3
Sites
49
Space group
R-3 (#148)
Crystal system
trigonal
Volume
872.07
ų
Cell a
9.5875
Å
Cell b
9.5875
Å
Cell c
9.5875
Å
α angle
94.65
°
β angle
94.65
°
γ angle
94.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga40Mo8Au
Ga
40.00 · 81.6%
Mo
8.00 · 16.3%
Au
1.00 · 2.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.1554
eV/atom
Corrected total energy
-218.7143
eV
Raw total energy
-218.7143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8C40_0_spg148

Decomposition

Ga5Au Ga4Mo Ga

Computed at

2022-12-15 12:50:30.056959

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: agm005288673).

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 agm005288673
data_agm005288673
_cell_length_a     9.58746
_cell_length_b     9.58746
_cell_length_c     9.58746
_cell_angle_alpha  94.65000
_cell_angle_beta   94.65000
_cell_angle_gamma  94.65001
_cell_volume       872.06759
_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
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Ga5 Ga 0.26593 0.63542 0.61088 1.00000
  Ga6 Ga 0.61088 0.26593 0.63542 1.00000
  Ga7 Ga 0.63542 0.61088 0.26593 1.00000
  Ga8 Ga 0.73407 0.36458 0.38912 1.00000
  Ga9 Ga 0.38912 0.73407 0.36458 1.00000
  Ga10 Ga 0.36458 0.38912 0.73407 1.00000
  Ga11 Ga 0.67269 0.77819 0.53697 1.00000
  Ga12 Ga 0.53697 0.67269 0.77819 1.00000
  Ga13 Ga 0.77819 0.53697 0.67269 1.00000
  Ga14 Ga 0.32731 0.22181 0.46303 1.00000
  Ga15 Ga 0.46303 0.32731 0.22181 1.00000
  Ga16 Ga 0.22181 0.46303 0.32731 1.00000
  Ga17 Ga 0.78002 0.07321 0.45042 1.00000
  Ga18 Ga 0.45042 0.78002 0.07321 1.00000
  Ga19 Ga 0.07321 0.45042 0.78002 1.00000
  Ga20 Ga 0.21998 0.92679 0.54958 1.00000
  Ga21 Ga 0.54958 0.21998 0.92679 1.00000
  Ga22 Ga 0.92679 0.54958 0.21998 1.00000
  Ga23 Ga 0.96779 0.78525 0.59854 1.00000
  Ga24 Ga 0.59854 0.96779 0.78525 1.00000
  Ga25 Ga 0.78525 0.59854 0.96779 1.00000
  Ga26 Ga 0.03221 0.21475 0.40146 1.00000
  Ga27 Ga 0.40146 0.03221 0.21475 1.00000
  Ga28 Ga 0.21475 0.40146 0.03221 1.00000
  Ga29 Ga 0.05445 0.74339 0.87506 1.00000
  Ga30 Ga 0.87506 0.05445 0.74339 1.00000
  Ga31 Ga 0.74339 0.87506 0.05445 1.00000
  Ga32 Ga 0.94555 0.25661 0.12494 1.00000
  Ga33 Ga 0.12494 0.94555 0.25661 1.00000
  Ga34 Ga 0.25661 0.12494 0.94555 1.00000
  Ga35 Ga 0.12515 0.17866 0.67851 1.00000
  Ga36 Ga 0.67851 0.12515 0.17866 1.00000
  Ga37 Ga 0.17866 0.67851 0.12515 1.00000
  Ga38 Ga 0.87485 0.82134 0.32149 1.00000
  Ga39 Ga 0.32149 0.87485 0.82134 1.00000
  Ga40 Ga 0.82134 0.32149 0.87485 1.00000
  Mo1 Mo 0.79787 0.79787 0.79787 1.00000
  Mo2 Mo 0.20213 0.20213 0.20213 1.00000
  Mo3 Mo 0.29059 0.61396 0.88752 1.00000
  Mo4 Mo 0.88752 0.29059 0.61396 1.00000
  Mo5 Mo 0.61396 0.88752 0.29059 1.00000
  Mo6 Mo 0.70941 0.38604 0.11248 1.00000
  Mo7 Mo 0.11248 0.70941 0.38604 1.00000
  Mo8 Mo 0.38604 0.11248 0.70941 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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