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BaCuAu11

Alexandria ALEX

Alex-ID: agm005698270 · Space group: C2/m (#12)

Basic Information

Formula
BaCuAu11
Alex-ID
agm005698270
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.38
ų
Cell a
5.6321
Å
Cell b
7.3829
Å
Cell c
7.3111
Å
α angle
81.56
°
β angle
67.35
°
γ angle
67.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCuAu11
Ba
1.00 · 7.7%
Cu
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.1854
eV/atom
Corrected total energy
-44.5436
eV
Raw total energy
-44.5436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1170
eV
DOS at Fermi level
3.4253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

CuAu6 BaAu5

Computed at

2023-06-29 15:10:54.857567

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: agm005698270).

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 agm005698270
data_agm005698270
_cell_length_a     5.63212
_cell_length_b     7.38291
_cell_length_c     7.31110
_cell_angle_alpha  81.56019
_cell_angle_beta   67.34533
_cell_angle_gamma  67.60144
_cell_volume       259.38417
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.28535 0.22741 0.21795 1.00000
  Au2 Au 0.71465 0.77259 0.78205 1.00000
  Au3 Au 0.49670 0.77259 0.21795 1.00000
  Au4 Au 0.50330 0.22741 0.78205 1.00000
  Au5 Au 0.36942 0.64201 0.65518 1.00000
  Au6 Au 0.63058 0.35799 0.34482 1.00000
  Au7 Au 0.97539 0.35799 0.65518 1.00000
  Au8 Au 0.02461 0.64201 0.34482 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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