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BaInAu

Alexandria ALEX

Alex-ID: agm002374643 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaInAu
Alex-ID
agm002374643
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.13
ų
Cell a
4.8405
Å
Cell b
6.2129
Å
Cell c
6.8249
Å
α angle
83.00
°
β angle
110.89
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInAu
Au
2.00 · 33.3%
Ba
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.5582
eV/atom
Corrected total energy
-19.2884
eV
Raw total energy
-19.2884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
3.2120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

BaAu2 BaIn2

Computed at

2019-05-08 20:34:41

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: agm002374643).

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 agm002374643
data_agm002374643
_cell_length_a     4.84047
_cell_length_b     6.21295
_cell_length_c     6.82488
_cell_angle_alpha  83.00040
_cell_angle_beta   110.88719
_cell_angle_gamma  90.04323
_cell_volume       190.12955
_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
  Au1 Au 0.21428 0.14492 0.42199 1.00000
  Au2 Au 0.79345 0.85054 0.58122 1.00000
  Ba1 Ba 0.88394 0.32159 0.76138 1.00000
  Ba2 Ba 0.12368 0.67387 0.24184 1.00000
  In1 In 0.59503 0.16871 0.18490 1.00000
  In2 In 0.41276 0.82692 0.81838 1.00000
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