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Ba3CaAu2

Alexandria ALEX

Alex-ID: agm005692345 · Space group: C2/m (#12)

Basic Information

Formula
Ba3CaAu2
Alex-ID
agm005692345
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
522.25
ų
Cell a
4.8683
Å
Cell b
9.7300
Å
Cell c
12.2404
Å
α angle
69.63
°
β angle
78.53
°
γ angle
75.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaAu2
Ba
6.00 · 50.0%
Ca
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.5268
eV/atom
Corrected total energy
-34.9717
eV
Raw total energy
-34.9716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
9.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_914_spg12

Decomposition

Ca3Au2 Ba3Au Ba2Au

Computed at

2023-08-07 08:50:16.054392

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: agm005692345).

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 agm005692345
data_agm005692345
_cell_length_a     4.86831
_cell_length_b     9.73001
_cell_length_c     12.24038
_cell_angle_alpha  69.62754
_cell_angle_beta   78.52954
_cell_angle_gamma  75.51245
_cell_volume       522.25393
_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 0.05059 0.13158 0.76724 1.00000
  Ba2 Ba 0.94941 0.86842 0.23276 1.00000
  Ba3 Ba 0.65916 0.69027 0.99140 1.00000
  Ba4 Ba 0.34084 0.30973 0.00860 1.00000
  Ba5 Ba 0.78073 0.82660 0.61194 1.00000
  Ba6 Ba 0.21927 0.17340 0.38806 1.00000
  Ca1 Ca 0.42863 0.48885 0.65388 1.00000
  Ca2 Ca 0.57137 0.51115 0.34612 1.00000
  Au1 Au 0.85881 0.46921 0.81316 1.00000
  Au2 Au 0.14119 0.53079 0.18684 1.00000
  Au3 Au 0.61000 0.21788 0.56211 1.00000
  Au4 Au 0.39000 0.78212 0.43789 1.00000
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