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Ba6Zn2Ag

Alexandria ALEX

Alex-ID: agm005802455 · Space group: Immm (#71)

Basic Information

Formula
Ba6Zn2Ag
Alex-ID
agm005802455
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
789.98
ų
Cell a
10.0874
Å
Cell b
10.0874
Å
Cell c
10.0874
Å
α angle
109.18
°
β angle
108.77
°
γ angle
110.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Zn2Ag
Ba
12.00 · 66.7%
Zn
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.0931
eV/atom
Corrected total energy
-35.5637
eV
Raw total energy
-35.5636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
26.0109
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Ba3Ag2 Ba2Zn Ba

Computed at

2023-07-10 16:51:54.649957

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: agm005802455).

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 agm005802455
data_agm005802455
_cell_length_a     10.08742
_cell_length_b     10.08742
_cell_length_c     10.08742
_cell_angle_alpha  109.18368
_cell_angle_beta   108.77189
_cell_angle_gamma  110.46292
_cell_volume       789.97747
_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 0.57184 0.74228 0.82957 1.00000
  Ba2 Ba 0.42816 0.25772 0.17043 1.00000
  Ba3 Ba 0.08729 0.25772 0.82957 1.00000
  Ba4 Ba 0.91271 0.74228 0.17043 1.00000
  Ba5 Ba 0.81585 0.74135 0.55720 1.00000
  Ba6 Ba 0.18415 0.25865 0.44280 1.00000
  Ba7 Ba 0.18415 0.74135 0.92549 1.00000
  Ba8 Ba 0.81585 0.25865 0.07451 1.00000
  Ba9 Ba 0.68850 0.35681 0.66832 1.00000
  Ba10 Ba 0.31150 0.64319 0.33168 1.00000
  Ba11 Ba 0.31150 0.97982 0.66832 1.00000
  Ba12 Ba 0.68850 0.02018 0.33168 1.00000
  Zn1 Zn 0.50000 0.39211 0.89211 1.00000
  Zn2 Zn 0.50000 0.60789 0.10789 1.00000
  Zn3 Zn 0.66112 1.00000 0.66112 1.00000
  Zn4 Zn 0.33888 0.00000 0.33888 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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