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Ba3(CuAu2)2

Alexandria ALEX

Alex-ID: agm005606175 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(CuAu2)2
Alex-ID
agm005606175
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.66
ų
Cell a
4.6896
Å
Cell b
6.4515
Å
Cell c
9.3086
Å
α angle
103.77
°
β angle
90.00
°
γ angle
111.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(CuAu2)2
Ba
3.00 · 33.3%
Cu
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.5290
eV/atom
Corrected total energy
-31.9588
eV
Raw total energy
-31.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
2.5305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

BaAu2 Cu BaAu

Computed at

2023-06-26 22:27:35.798120

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: agm005606175).

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 agm005606175
data_agm005606175
_cell_length_a     4.68958
_cell_length_b     6.45150
_cell_length_c     9.30864
_cell_angle_alpha  103.77395
_cell_angle_beta   90.00000
_cell_angle_gamma  111.31215
_cell_volume       253.65875
_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 0.66447 0.32895 0.66691 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.33553 0.67105 0.33309 1.00000
  Cu1 Cu 0.61189 0.22377 0.28433 1.00000
  Cu2 Cu 0.38811 0.77623 0.71567 1.00000
  Au1 Au 0.71489 0.42979 0.06762 1.00000
  Au2 Au 0.28511 0.57021 0.93238 1.00000
  Au3 Au 0.93852 0.87704 0.61828 1.00000
  Au4 Au 0.06148 0.12296 0.38172 1.00000
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