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Ba7(InAu)2

Alexandria ALEX

Alex-ID: agm003324596 · Space group: Cmmm (#65)

Basic Information

Formula
Ba7(InAu)2
Alex-ID
agm003324596
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
496.62
ų
Cell a
7.9458
Å
Cell b
8.2953
Å
Cell c
7.9458
Å
α angle
89.99
°
β angle
108.52
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7(InAu)2
Ba
7.00 · 63.6%
In
2.00 · 18.2%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-29.5484
eV
Raw total energy
-29.5484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
11.7130
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

BaIn Ba2Au Ba2In

Computed at

2022-01-29 11:36:25.891989

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: agm003324596).

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 agm003324596
data_agm003324596
_cell_length_a     7.94580
_cell_length_b     8.29525
_cell_length_c     7.94580
_cell_angle_alpha  89.98814
_cell_angle_beta   108.51562
_cell_angle_gamma  90.01186
_cell_volume       496.61734
_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 0.99970 0.26423 0.50043 1.00000
  Ba2 Ba 0.50043 0.73577 0.99970 1.00000
  Ba3 Ba 0.00030 0.73577 0.49957 1.00000
  Ba4 Ba 0.49957 0.26423 0.00030 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Ba6 Ba 0.50035 0.74353 0.49965 1.00000
  Ba7 Ba 0.49965 0.25647 0.50035 1.00000
  In1 In 0.84134 0.50000 0.84134 1.00000
  In2 In 0.15866 0.50000 0.15866 1.00000
  Au1 Au 0.70576 0.00005 0.29424 1.00000
  Au2 Au 0.29424 0.99995 0.70576 1.00000
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