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Mg5Cd5Ag2

Alexandria ALEX

Alex-ID: agm003373687 · Space group: C2/m (#12)

Basic Information

Formula
Mg5Cd5Ag2
Alex-ID
agm003373687
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.32
ų
Cell a
4.7314
Å
Cell b
7.9032
Å
Cell c
9.1543
Å
α angle
126.25
°
β angle
90.00
°
γ angle
107.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Cd5Ag2
Mg
5.00 · 41.7%
Cd
5.00 · 41.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.0837
eV/atom
Corrected total energy
-19.2976
eV
Raw total energy
-19.2976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0828
eV
DOS at Fermi level
2.5217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Mg3CdAg2 MgCd3 MgCd

Computed at

2022-02-08 20:14:19.215679

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: agm003373687).

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 agm003373687
data_agm003373687
_cell_length_a     4.73143
_cell_length_b     7.90325
_cell_length_c     9.15425
_cell_angle_alpha  126.25421
_cell_angle_beta   90.00000
_cell_angle_gamma  107.41764
_cell_volume       256.31813
_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 0.50000 1.00000
  Mg2 Mg 0.60534 0.21068 0.91532 1.00000
  Mg3 Mg 0.67369 0.34738 0.32791 1.00000
  Mg4 Mg 0.32631 0.65262 0.67209 1.00000
  Mg5 Mg 0.39466 0.78932 0.08468 1.00000
  Cd1 Cd 0.07860 0.15721 0.38437 1.00000
  Cd2 Cd 0.76108 0.52217 0.80012 1.00000
  Cd3 Cd 0.23892 0.47783 0.19988 1.00000
  Cd4 Cd 0.92140 0.84279 0.61563 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.14923 0.29846 0.76254 1.00000
  Ag2 Ag 0.85077 0.70154 0.23746 1.00000
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