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MgCd6Ag5

Alexandria ALEX

Alex-ID: agm003676080 · Space group: Cmmm (#65)

Basic Information

Formula
MgCd6Ag5
Alex-ID
agm003676080
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
235.46
ų
Cell a
9.1875
Å
Cell b
4.3618
Å
Cell c
6.9917
Å
α angle
71.82
°
β angle
81.63
°
γ angle
62.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd6Ag5
Mg
1.00 · 8.3%
Cd
6.00 · 50.0%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.0595
eV/atom
Corrected total energy
-22.1060
eV
Raw total energy
-22.1060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

MgCd2Ag3 Cd2Ag

Computed at

2022-04-09 23:45:24.814737

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: agm003676080).

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 agm003676080
data_agm003676080
_cell_length_a     9.18748
_cell_length_b     4.36175
_cell_length_c     6.99169
_cell_angle_alpha  71.82477
_cell_angle_beta   81.63257
_cell_angle_gamma  62.19100
_cell_volume       235.45839
_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 0.00000 1.00000
  Cd1 Cd 0.74939 0.08253 0.33611 1.00000
  Cd2 Cd 0.25061 0.58136 0.33611 1.00000
  Cd3 Cd 0.25864 0.24102 1.00000 1.00000
  Cd4 Cd 0.74136 0.75898 0.00000 1.00000
  Cd5 Cd 0.74939 0.41864 0.66389 1.00000
  Cd6 Cd 0.25061 0.91747 0.66389 1.00000
  Ag1 Ag 0.50000 0.16858 0.66285 1.00000
  Ag2 Ag 1.00000 0.33785 0.32429 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.66215 0.67571 1.00000
  Ag5 Ag 0.50000 0.83142 0.33715 1.00000
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