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Ba3ZnAg3

Alexandria ALEX

Alex-ID: agm045490322 · Space group: Imm2 (#44)

Basic Information

Formula
Ba3ZnAg3
Alex-ID
agm045490322
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
240.19
ų
Cell a
11.1892
Å
Cell b
11.1892
Å
Cell c
11.1892
Å
α angle
155.85
°
β angle
155.20
°
γ angle
34.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3ZnAg3
Ba
3.00 · 42.9%
Zn
1.00 · 14.3%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-17.3993
eV
Raw total energy
-17.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

BaZn5 Ba2ZnAg3 BaAg

Computed at

2025-04-19 23:24:40

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: agm045490322).

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 agm045490322
data_agm045490322
_cell_length_a     11.18918
_cell_length_b     11.18918
_cell_length_c     11.18918
_cell_angle_alpha  155.84756
_cell_angle_beta   155.19680
_cell_angle_gamma  34.89376
_cell_volume       240.18588
_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 0.68315 0.18315 0.50000 1.00000
  Ba2 Ba 0.31962 0.81962 0.50000 1.00000
  Ba3 Ba 0.99864 0.99864 0.00000 1.00000
  Zn1 Zn 0.56519 0.56519 0.00000 1.00000
  Ag1 Ag 0.86256 0.36256 0.50000 1.00000
  Ag2 Ag 0.13174 0.63174 0.50000 1.00000
  Ag3 Ag 0.43956 0.43956 0.00000 1.00000
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