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MgCd6Ag5

Alexandria ALEX

Alex-ID: agm006082575 · Space group: Immm (#71)

Basic Information

Formula
MgCd6Ag5
Alex-ID
agm006082575
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
235.59
ų
Cell a
4.4011
Å
Cell b
8.0407
Å
Cell c
8.0407
Å
α angle
109.79
°
β angle
105.86
°
γ angle
105.86
°

Composition

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

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.0631
eV/atom
Corrected total energy
-22.1491
eV
Raw total energy
-22.1491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

MgCd2Ag3 Cd2Ag

Computed at

2023-08-31 21:32:09.122495

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: agm006082575).

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 agm006082575
data_agm006082575
_cell_length_a     4.40114
_cell_length_b     8.04072
_cell_length_c     8.04072
_cell_angle_alpha  109.78580
_cell_angle_beta   105.85831
_cell_angle_gamma  105.85831
_cell_volume       235.59491
_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
  Ag1 Ag 0.50000 0.16012 0.83988 1.00000
  Ag2 Ag 0.00000 0.32825 0.67175 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 1.00000 0.67175 0.32825 1.00000
  Ag5 Ag 0.50000 0.83988 0.16012 1.00000
  Cd1 Cd 0.25615 0.08791 0.42394 1.00000
  Cd2 Cd 0.74385 0.57606 0.91209 1.00000
  Cd3 Cd 0.76045 0.26061 0.26061 1.00000
  Cd4 Cd 0.23955 0.73939 0.73939 1.00000
  Cd5 Cd 0.25615 0.42394 0.08791 1.00000
  Cd6 Cd 0.74385 0.91209 0.57606 1.00000
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