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Mg2CdAg5Hg

Alexandria ALEX

Alex-ID: agm005176287 · Space group: I4/mcm (#140)

Basic Information

Formula
Mg2CdAg5Hg
Alex-ID
agm005176287
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
379.99
ų
Cell a
8.2069
Å
Cell b
8.2069
Å
Cell c
8.0936
Å
α angle
120.46
°
β angle
120.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CdAg5Hg
Mg
4.00 · 22.2%
Cd
2.00 · 11.1%
Ag
10.00 · 55.6%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2638
eV/atom
Formation energy
0.1188
eV/atom
Corrected total energy
-35.3213
eV
Raw total energy
-35.3213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

MgCd2Ag3 MgAg3 Mg2CdAg3 Hg

Computed at

2023-01-16 04:15:08.509180

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: agm005176287).

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 agm005176287
data_agm005176287
_cell_length_a     8.20692
_cell_length_b     8.20692
_cell_length_c     8.09361
_cell_angle_alpha  120.46420
_cell_angle_beta   120.46420
_cell_angle_gamma  90.00000
_cell_volume       379.99413
_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 0.11444 0.38556 0.00000 1.00000
  Mg2 Mg 0.61444 0.11444 0.00000 1.00000
  Mg3 Mg 0.38556 0.88556 1.00000 1.00000
  Mg4 Mg 0.88556 0.61444 0.00000 1.00000
  Cd1 Cd 0.25000 0.25000 0.50000 1.00000
  Cd2 Cd 0.75000 0.75000 0.50000 1.00000
  Ag1 Ag 0.92633 0.42633 0.25735 1.00000
  Ag2 Ag 0.66899 0.16899 0.74265 1.00000
  Ag3 Ag 0.07367 0.57367 0.74265 1.00000
  Ag4 Ag 0.16899 0.07367 0.74265 1.00000
  Ag5 Ag 0.57367 0.66899 0.74265 1.00000
  Ag6 Ag 0.83101 0.92633 0.25735 1.00000
  Ag7 Ag 0.42633 0.33101 0.25735 1.00000
  Ag8 Ag 0.33101 0.83101 0.25735 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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