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HEAS Data Platform · Materials Science Database

Ba4NiAu8

Alexandria ALEX

Alex-ID: agm097348380 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ba4NiAu8
Alex-ID
agm097348380
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
385.63
ų
Cell a
9.5472
Å
Cell b
9.5472
Å
Cell c
4.8853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4NiAu8
Ba
4.00 · 30.8%
Ni
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
-0.5062
eV/atom
Corrected total energy
-46.2746
eV
Raw total energy
-46.2746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1094
eV
DOS at Fermi level
3.5652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

BaAu2 Ni

Computed at

2025-06-17 11:11:45

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: agm097348380).

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 agm097348380
data_agm097348380
_cell_length_a     9.54716
_cell_length_b     9.54716
_cell_length_c     4.88529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.62921
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.16709 0.33419 0.50000 1.00000
  Au2 Au 0.16709 0.83291 0.50000 1.00000
  Au3 Au 0.66667 0.33333 0.50000 1.00000
  Au4 Au 0.66581 0.83291 0.50000 1.00000
  Au5 Au 0.33419 0.16709 0.50000 1.00000
  Au6 Au 0.33333 0.66667 0.50000 1.00000
  Au7 Au 0.83291 0.16709 0.50000 1.00000
  Au8 Au 0.83291 0.66581 0.50000 1.00000
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