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Ba3Zn7Au4

Alexandria ALEX

Alex-ID: agm005701367 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Zn7Au4
Alex-ID
agm005701367
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.55
ų
Cell a
4.4771
Å
Cell b
8.9652
Å
Cell c
9.4834
Å
α angle
64.30
°
β angle
76.35
°
γ angle
75.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Zn7Au4
Ba
3.00 · 21.4%
Zn
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.3944
eV/atom
Corrected total energy
-33.3472
eV
Raw total energy
-33.3472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
5.8203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ba3(ZnAu)4 Ba(ZnAu)2 Ba4Zn51

Computed at

2023-06-29 18:04:05.654833

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: agm005701367).

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 agm005701367
data_agm005701367
_cell_length_a     4.47705
_cell_length_b     8.96524
_cell_length_c     9.48338
_cell_angle_alpha  64.30283
_cell_angle_beta   76.34655
_cell_angle_gamma  75.54081
_cell_volume       328.55169
_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 0.29266 0.23112 0.18355 1.00000
  Ba2 Ba 0.70734 0.76888 0.81645 1.00000
  Ba3 Ba 1.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.32787 0.83291 0.51135 1.00000
  Zn2 Zn 0.51012 0.16800 0.81176 1.00000
  Zn3 Zn 0.89548 0.32225 0.88678 1.00000
  Zn4 Zn 0.67213 0.16709 0.48865 1.00000
  Zn5 Zn 0.10452 0.67775 0.11322 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.48988 0.83200 0.18824 1.00000
  Au1 Au 0.63572 0.49570 0.23285 1.00000
  Au2 Au 0.36428 0.50430 0.76715 1.00000
  Au3 Au 0.87591 0.91677 0.33140 1.00000
  Au4 Au 0.12409 0.08323 0.66860 1.00000
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