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Mg2CdAu7

Alexandria ALEX

Alex-ID: agm005869748 · Space group: Fmmm (#69)

Basic Information

Formula
Mg2CdAu7
Alex-ID
agm005869748
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
202.28
ų
Cell a
5.0337
Å
Cell b
5.0337
Å
Cell c
9.4706
Å
α angle
111.02
°
β angle
111.02
°
γ angle
69.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CdAu7
Mg
2.00 · 20.0%
Cd
1.00 · 10.0%
Au
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.2627
eV/atom
Corrected total energy
-29.6811
eV
Raw total energy
-29.6811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_317_spg69

Decomposition

MgAu3 CdAu

Computed at

2023-07-26 09:29:45.451618

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: agm005869748).

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 agm005869748
data_agm005869748
_cell_length_a     5.03368
_cell_length_b     5.03368
_cell_length_c     9.47060
_cell_angle_alpha  111.01527
_cell_angle_beta   111.01527
_cell_angle_gamma  69.54723
_cell_volume       202.27879
_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 0.67073 0.67073 0.34147 1.00000
  Mg2 Mg 0.32927 0.32927 0.65853 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.08848 0.58848 0.17696 1.00000
  Au2 Au 0.41152 0.91152 0.82304 1.00000
  Au3 Au 0.58848 0.08848 0.17696 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
  Au5 Au 0.75000 0.25000 0.50000 1.00000
  Au6 Au 0.91152 0.41152 0.82304 1.00000
  Au7 Au 0.25000 0.75000 0.50000 1.00000
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