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Ba3(CaAu2)2

Alexandria ALEX

Alex-ID: agm005648071 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(CaAu2)2
Alex-ID
agm005648071
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.60
ų
Cell a
4.5967
Å
Cell b
7.4290
Å
Cell c
10.3814
Å
α angle
114.42
°
β angle
90.00
°
γ angle
108.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(CaAu2)2
Ba
3.00 · 33.3%
Ca
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.6460
eV/atom
Corrected total energy
-28.6959
eV
Raw total energy
-28.6959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
5.3452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_373_spg12

Decomposition

Ba2Ca3Au4 Ba3Au2 BaAu

Computed at

2023-06-26 18:41:26.400265

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: agm005648071).

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 agm005648071
data_agm005648071
_cell_length_a     4.59668
_cell_length_b     7.42902
_cell_length_c     10.38143
_cell_angle_alpha  114.41795
_cell_angle_beta   90.00000
_cell_angle_gamma  108.02147
_cell_volume       303.60089
_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 0.61749 0.23498 0.71620 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.38251 0.76502 0.28380 1.00000
  Ca1 Ca 0.68117 0.36235 0.34948 1.00000
  Ca2 Ca 0.31883 0.63765 0.65052 1.00000
  Au1 Au 0.70633 0.41265 0.07235 1.00000
  Au2 Au 0.29367 0.58735 0.92765 1.00000
  Au3 Au 0.91613 0.83226 0.56118 1.00000
  Au4 Au 0.08387 0.16774 0.43882 1.00000
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