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Ba3(ZnAg2)2

Alexandria ALEX

Alex-ID: agm003339151 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(ZnAg2)2
Alex-ID
agm003339151
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.39
ų
Cell a
4.8041
Å
Cell b
6.5977
Å
Cell c
9.4688
Å
α angle
103.66
°
β angle
90.00
°
γ angle
111.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(ZnAg2)2
Ba
3.00 · 33.3%
Zn
2.00 · 22.2%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.2582
eV/atom
Corrected total energy
-22.0538
eV
Raw total energy
-22.0538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
6.3444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

BaZn5 Ba2ZnAg3 BaAg

Computed at

2022-01-30 07:13:02.309238

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: agm003339151).

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 agm003339151
data_agm003339151
_cell_length_a     4.80406
_cell_length_b     6.59773
_cell_length_c     9.46877
_cell_angle_alpha  103.65600
_cell_angle_beta   90.00000
_cell_angle_gamma  111.35030
_cell_volume       270.39423
_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
  Ba1 Ba 0.66339 0.32679 0.66873 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.33661 0.67321 0.33127 1.00000
  Zn1 Zn 0.61420 0.22840 0.28361 1.00000
  Zn2 Zn 0.38580 0.77160 0.71639 1.00000
  Ag1 Ag 0.71729 0.43458 0.06210 1.00000
  Ag2 Ag 0.28271 0.56542 0.93790 1.00000
  Ag3 Ag 0.93710 0.87421 0.61151 1.00000
  Ag4 Ag 0.06290 0.12579 0.38849 1.00000
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