Navigation

HEAS Data Platform · Materials Science Database

Mg(CdAg)4

Alexandria ALEX

Alex-ID: agm006048645 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(CdAg)4
Alex-ID
agm006048645
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.13
ų
Cell a
4.1465
Å
Cell b
6.8216
Å
Cell c
6.8216
Å
α angle
84.70
°
β angle
72.31
°
γ angle
72.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CdAg)4
Mg
1.00 · 11.1%
Cd
4.00 · 44.4%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.0810
eV/atom
Corrected total energy
-17.4233
eV
Raw total energy
-17.4233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

MgCd2Ag3 Cd2Ag

Computed at

2023-08-10 22:31:27.622400

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: agm006048645).

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 agm006048645
data_agm006048645
_cell_length_a     4.14654
_cell_length_b     6.82161
_cell_length_c     6.82161
_cell_angle_alpha  84.69995
_cell_angle_beta   72.30639
_cell_angle_gamma  72.30640
_cell_volume       175.13279
_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 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.17386 0.32613 1.00000
  Cd2 Cd 0.50000 0.82614 0.67387 1.00000
  Cd3 Cd 0.17387 0.82613 0.32614 1.00000
  Cd4 Cd 0.82613 0.17387 0.67386 1.00000
  Ag1 Ag 0.16402 0.17197 0.99999 1.00000
  Ag2 Ag 0.83598 0.82803 0.00001 1.00000
  Ag3 Ag 0.83599 0.49999 0.32803 1.00000
  Ag4 Ag 0.16401 0.50001 0.67197 1.00000
Get direct link