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Mg(CdAu4)2

Alexandria ALEX

Alex-ID: agm003518754 · Space group: C2/m (#12)

Basic Information

Formula
Mg(CdAu4)2
Alex-ID
agm003518754
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.74
ų
Cell a
4.2349
Å
Cell b
6.6790
Å
Cell c
7.7910
Å
α angle
106.40
°
β angle
105.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CdAu4)2
Mg
1.00 · 9.1%
Cd
2.00 · 18.2%
Au
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.2215
eV/atom
Corrected total energy
-32.0977
eV
Raw total energy
-32.0977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
3.2289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Cd2Au3 CdAu3 MgAu3

Computed at

2022-03-15 21:07:14.979715

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: agm003518754).

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 agm003518754
data_agm003518754
_cell_length_a     4.23486
_cell_length_b     6.67901
_cell_length_c     7.79104
_cell_angle_alpha  106.40074
_cell_angle_beta   105.77006
_cell_angle_gamma  90.00000
_cell_volume       202.73915
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.77731 0.35607 0.55461 1.00000
  Cd2 Cd 0.22269 0.64393 0.44539 1.00000
  Au1 Au 0.40845 0.55539 0.81691 1.00000
  Au2 Au 0.67790 0.91120 0.35580 1.00000
  Au3 Au 0.86455 0.82094 0.72911 1.00000
  Au4 Au 0.95794 0.27060 0.91588 1.00000
  Au5 Au 0.13545 0.17906 0.27089 1.00000
  Au6 Au 0.32210 0.08880 0.64420 1.00000
  Au7 Au 0.59155 0.44461 0.18309 1.00000
  Au8 Au 0.04206 0.72940 0.08412 1.00000
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