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ZnAg4

Alexandria ALEX

Alex-ID: agm003283530 · Space group: I4/mmm (#139)

Basic Information

Formula
ZnAg4
Alex-ID
agm003283530
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
86.05
ų
Cell a
2.9414
Å
Cell b
2.9414
Å
Cell c
10.1612
Å
α angle
98.32
°
β angle
98.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAg4
Ag
4.00 · 80.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.0032
eV/atom
Corrected total energy
-12.6994
eV
Raw total energy
-12.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
1.4692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_3_spg139

Decomposition

ZnAg2 Ag

Computed at

2022-01-13 19:01:32

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: agm003283530).

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 agm003283530
data_agm003283530
_cell_length_a     2.94145
_cell_length_b     2.94145
_cell_length_c     10.16118
_cell_angle_alpha  98.32219
_cell_angle_beta   98.32219
_cell_angle_gamma  90.00000
_cell_volume       86.05407
_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
  Ag1 Ag 0.40754 0.40754 0.81507 1.00000
  Ag2 Ag 0.80218 0.80218 0.60436 1.00000
  Ag3 Ag 0.19782 0.19782 0.39564 1.00000
  Ag4 Ag 0.59246 0.59246 0.18493 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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