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Ba5Li2Au5

Alexandria ALEX

Alex-ID: agm005666899 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Li2Au5
Alex-ID
agm005666899
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.49
ų
Cell a
4.5450
Å
Cell b
8.9014
Å
Cell c
10.0892
Å
α angle
87.30
°
β angle
76.98
°
γ angle
75.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Li2Au5
Ba
5.00 · 41.7%
Li
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.5753
eV/atom
Corrected total energy
-36.7322
eV
Raw total energy
-36.7322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Ba3Li2Au3 BaAu

Computed at

2023-06-19 02:19:35.074823

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: agm005666899).

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 agm005666899
data_agm005666899
_cell_length_a     4.54502
_cell_length_b     8.90144
_cell_length_c     10.08916
_cell_angle_alpha  87.30141
_cell_angle_beta   76.98285
_cell_angle_gamma  75.20883
_cell_volume       384.48792
_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 0.50000 0.50000 1.00000
  Ba2 Ba 0.67701 0.72186 0.92412 1.00000
  Ba3 Ba 0.37753 0.92658 0.31836 1.00000
  Ba4 Ba 0.62247 0.07342 0.68164 1.00000
  Ba5 Ba 0.32299 0.27814 0.07588 1.00000
  Li1 Li 0.37935 0.47664 0.76467 1.00000
  Li2 Li 0.62065 0.52336 0.23533 1.00000
  Au1 Au 0.70285 0.23995 0.35435 1.00000
  Au2 Au 0.92477 0.33006 0.82040 1.00000
  Au3 Au 0.07523 0.66994 0.17960 1.00000
  Au4 Au 0.29715 0.76005 0.64565 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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