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Ba2LiCdAu6

Alexandria ALEX

Alex-ID: agm004928697 · Space group: C2/m (#12)

Basic Information

Formula
Ba2LiCdAu6
Alex-ID
agm004928697
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.44
ų
Cell a
6.9105
Å
Cell b
7.5268
Å
Cell c
6.9114
Å
α angle
73.06
°
β angle
55.86
°
γ angle
96.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiCdAu6
Ba
2.00 · 20.0%
Li
1.00 · 10.0%
Cd
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.4849
eV/atom
Corrected total energy
-31.1957
eV
Raw total energy
-31.1957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_412_spg12

Decomposition

LiCdAu2 BaAu2

Computed at

2023-01-13 03:31:49.903305

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: agm004928697).

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 agm004928697
data_agm004928697
_cell_length_a     6.91053
_cell_length_b     7.52678
_cell_length_c     6.91140
_cell_angle_alpha  73.06274
_cell_angle_beta   55.86387
_cell_angle_gamma  96.61071
_cell_volume       266.44354
_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 0.24277 0.79392 0.45147 1.00000
  Ba2 Ba 0.75723 0.20608 0.54853 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25593 0.73394 0.96393 1.00000
  Au2 Au 0.74780 0.60731 0.14568 1.00000
  Au3 Au 0.30377 0.26213 0.47733 1.00000
  Au4 Au 0.74407 0.26606 0.03607 1.00000
  Au5 Au 0.25220 0.39269 0.85432 1.00000
  Au6 Au 0.69623 0.73787 0.52267 1.00000
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