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Mg5Zn2Ag5

Alexandria ALEX

Alex-ID: agm005654530 · Space group: R-3m (#166)

Basic Information

Formula
Mg5Zn2Ag5
Alex-ID
agm005654530
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.26
ų
Cell a
4.6551
Å
Cell b
4.6206
Å
Cell c
12.3048
Å
α angle
89.66
°
β angle
79.10
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Zn2Ag5
Mg
5.00 · 41.7%
Zn
2.00 · 16.7%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.1561
eV/atom
Corrected total energy
-26.6588
eV
Raw total energy
-26.6588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_164_spg12

Decomposition

Mg2Zn3Ag Mg2ZnAg3 MgAg

Computed at

2023-06-19 03:06:05.849766

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: agm005654530).

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 agm005654530
data_agm005654530
_cell_length_a     4.65509
_cell_length_b     4.62065
_cell_length_c     12.30484
_cell_angle_alpha  89.65764
_cell_angle_beta   79.09642
_cell_angle_gamma  59.75314
_cell_volume       223.26452
_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 0.50000 0.50000 1.00000
  Mg2 Mg 0.61494 0.69316 0.07695 1.00000
  Mg3 Mg 0.44467 0.78222 0.32844 1.00000
  Mg4 Mg 0.55533 0.21778 0.67156 1.00000
  Mg5 Mg 0.38506 0.30684 0.92305 1.00000
  Zn1 Zn 0.14866 0.92116 0.78153 1.00000
  Zn2 Zn 0.85134 0.07884 0.21847 1.00000
  Ag1 Ag 0.70772 0.14764 0.43691 1.00000
  Ag2 Ag 0.78649 0.60428 0.82273 1.00000
  Ag3 Ag 0.21351 0.39572 0.17727 1.00000
  Ag4 Ag 0.29228 0.85236 0.56309 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
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