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Mg(Zn2Ag)2

Alexandria ALEX

Alex-ID: agm014181760 · Space group: C2/m (#12)

Basic Information

Formula
Mg(Zn2Ag)2
Alex-ID
agm014181760
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.69
ų
Cell a
4.8446
Å
Cell b
4.8446
Å
Cell c
6.4672
Å
α angle
80.86
°
β angle
99.14
°
γ angle
130.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Zn2Ag)2
Mg
1.00 · 14.3%
Zn
4.00 · 57.1%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.0658
eV/atom
Corrected total energy
-12.8709
eV
Raw total energy
-12.8709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
1.3030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_176_spg12

Decomposition

Mg2Zn3Ag Zn2Ag Mg2ZnAg3

Computed at

2025-05-20 06:51:27

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: agm014181760).

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 agm014181760
data_agm014181760
_cell_length_a     4.84464
_cell_length_b     4.84464
_cell_length_c     6.46718
_cell_angle_alpha  80.86495
_cell_angle_beta   99.13505
_cell_angle_gamma  130.46983
_cell_volume       113.69384
_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 0.50000 1.00000
  Zn1 Zn 0.86349 0.13651 0.06385 1.00000
  Zn2 Zn 0.13651 0.86349 0.93615 1.00000
  Zn3 Zn 0.57848 0.42152 0.20396 1.00000
  Zn4 Zn 0.42152 0.57848 0.79604 1.00000
  Ag1 Ag 0.70892 0.29108 0.65657 1.00000
  Ag2 Ag 0.29108 0.70892 0.34343 1.00000
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