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Mg3Cd5Ag

Alexandria ALEX

Alex-ID: agm003566176 · Space group: I4/mcm (#140)

Basic Information

Formula
Mg3Cd5Ag
Alex-ID
agm003566176
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
428.13
ų
Cell a
8.7291
Å
Cell b
8.7291
Å
Cell c
8.3468
Å
α angle
121.53
°
β angle
121.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cd5Ag
Mg
6.00 · 33.3%
Cd
10.00 · 55.6%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
0.0700
eV/atom
Corrected total energy
-23.2455
eV
Raw total energy
-23.2455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_188_spg140

Decomposition

Mg3CdAg2 MgCd3

Computed at

2022-03-25 00:52:55.012801

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: agm003566176).

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 agm003566176
data_agm003566176
_cell_length_a     8.72913
_cell_length_b     8.72913
_cell_length_c     8.34677
_cell_angle_alpha  121.52729
_cell_angle_beta   121.52729
_cell_angle_gamma  90.00000
_cell_volume       428.13157
_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 0.61185 0.11185 1.00000 1.00000
  Mg2 Mg 0.38815 0.88815 0.00000 1.00000
  Mg3 Mg 0.88815 0.61185 0.00000 1.00000
  Mg4 Mg 0.11185 0.38815 1.00000 1.00000
  Mg5 Mg 0.25000 0.25000 0.50000 1.00000
  Mg6 Mg 0.75000 0.75000 0.50000 1.00000
  Cd1 Cd 0.06257 0.56257 0.73077 1.00000
  Cd2 Cd 0.66820 0.16820 0.73077 1.00000
  Cd3 Cd 0.16820 0.06257 0.73077 1.00000
  Cd4 Cd 0.56257 0.66820 0.73077 1.00000
  Cd5 Cd 0.93743 0.43743 0.26923 1.00000
  Cd6 Cd 0.33180 0.83180 0.26923 1.00000
  Cd7 Cd 0.83180 0.93743 0.26923 1.00000
  Cd8 Cd 0.43743 0.33180 0.26923 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
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