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MgZn2CdAu2

Alexandria ALEX

Alex-ID: agm054682007 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
MgZn2CdAu2
Alex-ID
agm054682007
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
106.99
ų
Cell a
4.5590
Å
Cell b
4.5590
Å
Cell c
5.9439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn2CdAu2
Mg
1.00 · 16.7%
Zn
2.00 · 33.3%
Cd
1.00 · 16.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.2791
eV/atom
Corrected total energy
-13.3037
eV
Raw total energy
-13.3037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Zn3Au Cd3Au MgAu

Computed at

2025-04-16 02:33:06

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: agm054682007).

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 agm054682007
data_agm054682007
_cell_length_a     4.55904
_cell_length_b     4.55904
_cell_length_c     5.94393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       106.99193
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.25250 1.00000
  Zn2 Zn 0.33333 0.66667 0.74750 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.66667 0.33333 0.73864 1.00000
  Au2 Au 0.33333 0.66667 0.26136 1.00000
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