Navigation

HEAS Data Platform · Materials Science Database

Ba(In2Au)2

Alexandria ALEX

Alex-ID: agm003462004 · Space group: Cmmm (#65)

Basic Information

Formula
Ba(In2Au)2
Alex-ID
agm003462004
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
188.79
ų
Cell a
4.6128
Å
Cell b
4.6564
Å
Cell c
9.0923
Å
α angle
104.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(In2Au)2
Ba
1.00 · 14.3%
In
4.00 · 57.1%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.3675
eV/atom
Corrected total energy
-22.1286
eV
Raw total energy
-22.1286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
3.1487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_971_spg65

Decomposition

Ba4In13Au9 BaIn3Au In2Au

Computed at

2022-02-28 19:45:14.650607

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: agm003462004).

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 agm003462004
data_agm003462004
_cell_length_a     4.61282
_cell_length_b     4.65642
_cell_length_c     9.09234
_cell_angle_alpha  104.83657
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.78530
_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
  In1 In 0.50000 0.82003 0.64006 1.00000
  In2 In 0.00000 0.68353 0.36705 1.00000
  In3 In 0.50000 0.17997 0.35994 1.00000
  In4 In 0.00000 0.31647 0.63295 1.00000
  Au1 Au 0.50000 0.57940 0.15880 1.00000
  Au2 Au 0.50000 0.42060 0.84120 1.00000
Get direct link