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CdMoAu2

Alexandria ALEX

Alex-ID: agm005508684 · Space group: R3m (#160)

Basic Information

Formula
CdMoAu2
Alex-ID
agm005508684
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
215.23
ų
Cell a
2.9233
Å
Cell b
2.9233
Å
Cell c
29.0835
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdMoAu2
Mo
3.00 · 25.0%
Au
6.00 · 50.0%
Cd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3371
eV/atom
Formation energy
0.2208
eV/atom
Corrected total energy
-52.2782
eV
Raw total energy
-52.2782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2268
eV
DOS at Fermi level
8.9765
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_7189_spg160

Decomposition

Cd2Au3 CdAu3 Mo

Computed at

2023-04-20 00:35:17

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: agm005508684).

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 agm005508684
data_agm005508684
_cell_length_a     2.92325
_cell_length_b     2.92325
_cell_length_c     29.08346
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.23331
_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 0.66667 0.33333 0.08064 1.00000
  Mo2 Mo 0.33333 0.66667 0.41398 1.00000
  Mo3 Mo 0.00000 0.00000 0.74731 1.00000
  Au1 Au 0.00000 0.00000 0.00264 1.00000
  Au2 Au 0.66667 0.33333 0.33598 1.00000
  Au3 Au 0.33333 0.66667 0.66931 1.00000
  Au4 Au 0.00000 0.00000 0.25134 1.00000
  Au5 Au 0.66667 0.33333 0.58467 1.00000
  Au6 Au 0.33333 0.66667 0.91800 1.00000
  Cd1 Cd 0.33333 0.66667 0.16538 1.00000
  Cd2 Cd 0.00000 0.00000 0.49871 1.00000
  Cd3 Cd 0.66667 0.33333 0.83204 1.00000
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