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Ba2In3Au4

Alexandria ALEX

Alex-ID: agm005661886 · Space group: Cmce (#64)

Basic Information

Formula
Ba2In3Au4
Alex-ID
agm005661886
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
482.02
ų
Cell a
6.6510
Å
Cell b
8.5010
Å
Cell c
9.1508
Å
α angle
90.00
°
β angle
111.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In3Au4
Ba
4.00 · 22.2%
In
6.00 · 33.3%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.5140
eV/atom
Corrected total energy
-59.7797
eV
Raw total energy
-59.7797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1113
eV
DOS at Fermi level
8.1494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_724_spg64

Decomposition

Ba(InAu)2 BaAu2

Computed at

2023-06-27 05:00:01.506180

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: agm005661886).

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 agm005661886
data_agm005661886
_cell_length_a     6.65103
_cell_length_b     8.50100
_cell_length_c     9.15084
_cell_angle_alpha  90.00000
_cell_angle_beta   111.30980
_cell_angle_gamma  90.00000
_cell_volume       482.01711
_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 0.11208 0.58408 0.22416 1.00000
  Ba2 Ba 0.88792 0.41592 0.77584 1.00000
  Ba3 Ba 0.38792 0.08408 0.77584 1.00000
  Ba4 Ba 0.61208 0.91592 0.22416 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.53315 0.75000 0.56630 1.00000
  In4 In 0.96685 0.25000 0.43370 1.00000
  In5 In 0.46685 0.25000 0.43370 1.00000
  In6 In 0.03315 0.75000 0.56630 1.00000
  Au1 Au 0.70132 0.75000 0.90263 1.00000
  Au2 Au 0.79868 0.25000 0.09737 1.00000
  Au3 Au 0.29868 0.25000 0.09737 1.00000
  Au4 Au 0.20132 0.75000 0.90263 1.00000
  Au5 Au 0.18612 0.96394 0.37223 1.00000
  Au6 Au 0.81388 0.03606 0.62777 1.00000
  Au7 Au 0.31388 0.46394 0.62777 1.00000
  Au8 Au 0.68612 0.53606 0.37223 1.00000
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