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Ba2ZnAu2

Alexandria ALEX

Alex-ID: agm002951573 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2ZnAu2
Alex-ID
agm002951573
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.67
ų
Cell a
6.4195
Å
Cell b
6.4195
Å
Cell c
6.0636
Å
α angle
58.04
°
β angle
58.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnAu2
Zn
1.00 · 20.0%
Au
2.00 · 40.0%
Ba
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.4442
eV/atom
Corrected total energy
-13.8997
eV
Raw total energy
-13.8997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

BaZnAu BaAu

Computed at

2017-01-14 09:43:15

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: agm002951573).

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 agm002951573
data_agm002951573
_cell_length_a     6.41945
_cell_length_b     6.41945
_cell_length_c     6.06361
_cell_angle_alpha  58.03900
_cell_angle_beta   58.03900
_cell_angle_gamma  90.00000
_cell_volume       165.67355
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.32977 0.32977 0.34046 1.00000
  Au2 Au 0.67023 0.67023 0.65954 1.00000
  Ba1 Ba 0.75000 0.25000 0.50000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
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