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Ba2LiAu3

Alexandria ALEX

Alex-ID: agm003433784 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2LiAu3
Alex-ID
agm003433784
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
350.60
ų
Cell a
6.5203
Å
Cell b
6.5203
Å
Cell c
9.3769
Å
α angle
108.49
°
β angle
108.49
°
γ angle
95.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiAu3
Ba
4.00 · 33.3%
Li
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.6605
eV/atom
Corrected total energy
-39.1091
eV
Raw total energy
-39.1091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
5.2806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

BaLiAu2 BaAu

Computed at

2022-02-13 12:22:38.558907

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: agm003433784).

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 agm003433784
data_agm003433784
_cell_length_a     6.52033
_cell_length_b     6.52033
_cell_length_c     9.37692
_cell_angle_alpha  108.49218
_cell_angle_beta   108.49218
_cell_angle_gamma  95.03348
_cell_volume       350.60306
_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 0.25000 0.75000 0.50000 1.00000
  Ba2 Ba 0.75548 0.75548 0.00000 1.00000
  Ba3 Ba 0.75000 0.25000 0.50000 1.00000
  Ba4 Ba 0.24452 0.24452 0.00000 1.00000
  Li1 Li 0.66741 0.66741 0.33483 1.00000
  Li2 Li 0.33259 0.33259 0.66517 1.00000
  Au1 Au 0.35333 0.82179 0.17512 1.00000
  Au2 Au 0.17821 0.64667 0.82488 1.00000
  Au3 Au 0.64667 0.17821 0.82488 1.00000
  Au4 Au 0.82179 0.35333 0.17512 1.00000
  Au5 Au 0.17364 0.17364 0.34729 1.00000
  Au6 Au 0.82636 0.82636 0.65271 1.00000
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