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HEAS Data Platform · Materials Science Database

Ba4NiAu

Alexandria ALEX

Alex-ID: agm005757296 · Space group: C2/c (#15)

Basic Information

Formula
Ba4NiAu
Alex-ID
agm005757296
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
517.71
ų
Cell a
8.2075
Å
Cell b
7.7940
Å
Cell c
10.3243
Å
α angle
117.17
°
β angle
118.20
°
γ angle
78.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4NiAu
Ba
8.00 · 66.7%
Ni
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.2055
eV/atom
Corrected total energy
-35.9704
eV
Raw total energy
-35.9704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
10.0366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1240_spg15

Decomposition

Ba3Au Ba6Ni Ba2Ni3

Computed at

2023-08-05 03:02:02.387506

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: agm005757296).

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 agm005757296
data_agm005757296
_cell_length_a     8.20751
_cell_length_b     7.79396
_cell_length_c     10.32434
_cell_angle_alpha  117.16549
_cell_angle_beta   118.20347
_cell_angle_gamma  78.52052
_cell_volume       517.70666
_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 0.20691 0.97648 0.92205 1.00000
  Ba2 Ba 0.71515 0.44558 0.92205 1.00000
  Ba3 Ba 0.85862 0.70076 0.41118 1.00000
  Ba4 Ba 0.14138 0.29924 0.58882 1.00000
  Ba5 Ba 0.44744 0.78958 0.58882 1.00000
  Ba6 Ba 0.28485 0.55442 0.07795 1.00000
  Ba7 Ba 0.55256 0.21042 0.41118 1.00000
  Ba8 Ba 0.79309 0.02352 0.07795 1.00000
  Ni1 Ni 0.42727 0.17727 0.85454 1.00000
  Ni2 Ni 0.57273 0.82273 0.14546 1.00000
  Au1 Au 0.12711 0.37711 0.25421 1.00000
  Au2 Au 0.87289 0.62289 0.74579 1.00000
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