Navigation

HEAS Data Platform · Materials Science Database

BaAu

Alexandria ALEX

Alex-ID: agm003264355 · Space group: Pnma (#62)

Basic Information

Formula
BaAu
Alex-ID
agm003264355
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
276.94
ų
Cell a
5.0119
Å
Cell b
6.5207
Å
Cell c
8.4742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAu
Au
4.00 · 50.0%
Ba
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7232
eV/atom
Corrected total energy
-26.5862
eV
Raw total energy
-26.5862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
4.4054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_48_spg62

Decomposition

BaAu

Computed at

2021-12-03 06:55:26.321438

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: agm003264355).

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 agm003264355
data_agm003264355
_cell_length_a     5.01186
_cell_length_b     6.52069
_cell_length_c     8.47418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.94289
_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 0.75000 0.86371 0.03867 1.00000
  Au2 Au 0.25000 0.36371 0.46133 1.00000
  Au3 Au 0.25000 0.13629 0.96133 1.00000
  Au4 Au 0.75000 0.63629 0.53867 1.00000
  Ba1 Ba 0.75000 0.36097 0.18354 1.00000
  Ba2 Ba 0.25000 0.86097 0.31646 1.00000
  Ba3 Ba 0.25000 0.63903 0.81646 1.00000
  Ba4 Ba 0.75000 0.13903 0.68354 1.00000
Get direct link