Navigation

HEAS Data Platform · Materials Science Database

Ba12CaAu7

Alexandria ALEX

Alex-ID: agm005807498 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ba12CaAu7
Alex-ID
agm005807498
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
945.45
ų
Cell a
10.4759
Å
Cell b
10.4759
Å
Cell c
10.4759
Å
α angle
107.45
°
β angle
107.45
°
γ angle
107.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12CaAu7
Ba
12.00 · 60.0%
Ca
1.00 · 5.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.5209
eV/atom
Corrected total energy
-58.4341
eV
Raw total energy
-58.4341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Ba2Ca3Au4 Ba2Au

Computed at

2023-07-15 13:56:44.411806

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: agm005807498).

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 agm005807498
data_agm005807498
_cell_length_a     10.47594
_cell_length_b     10.47594
_cell_length_c     10.47594
_cell_angle_alpha  107.45087
_cell_angle_beta   107.45087
_cell_angle_gamma  107.45087
_cell_volume       945.44612
_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 0.92156 0.31548 0.77406 1.00000
  Ba2 Ba 0.68452 0.22594 0.07844 1.00000
  Ba3 Ba 0.44656 0.15245 0.37093 1.00000
  Ba4 Ba 0.84755 0.62907 0.55344 1.00000
  Ba5 Ba 0.22594 0.07844 0.68452 1.00000
  Ba6 Ba 0.62907 0.55344 0.84755 1.00000
  Ba7 Ba 0.37093 0.44656 0.15245 1.00000
  Ba8 Ba 0.77406 0.92156 0.31548 1.00000
  Ba9 Ba 0.15245 0.37093 0.44656 1.00000
  Ba10 Ba 0.55344 0.84755 0.62907 1.00000
  Ba11 Ba 0.31548 0.77406 0.92156 1.00000
  Ba12 Ba 0.07844 0.68452 0.22594 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.97520 0.67128 0.89429 1.00000
  Au2 Au 0.32872 0.10571 0.02480 1.00000
  Au3 Au 0.10571 0.02480 0.32872 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
  Au5 Au 0.89429 0.97520 0.67128 1.00000
  Au6 Au 0.67128 0.89429 0.97520 1.00000
  Au7 Au 0.02480 0.32872 0.10571 1.00000
Get direct link