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Ba2GeSbAu6

Alexandria ALEX

Alex-ID: agm004921985 · Space group: C2/m (#12)

Basic Information

Formula
Ba2GeSbAu6
Alex-ID
agm004921985
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.71
ų
Cell a
7.2674
Å
Cell b
7.4832
Å
Cell c
7.4739
Å
α angle
45.86
°
β angle
77.70
°
γ angle
95.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2GeSbAu6
Ba
2.00 · 20.0%
Ge
1.00 · 10.0%
Sb
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.4601
eV/atom
Corrected total energy
-36.8505
eV
Raw total energy
-36.8505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

BaAu5 BaGe2Au5 BaSbAu

Computed at

2022-07-23 11:01:37.484454

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: agm004921985).

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 agm004921985
data_agm004921985
_cell_length_a     7.26738
_cell_length_b     7.48317
_cell_length_c     7.47393
_cell_angle_alpha  45.85910
_cell_angle_beta   77.69563
_cell_angle_gamma  95.66125
_cell_volume       266.70556
_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 0.72081 0.25683 0.53502 1.00000
  Ba2 Ba 0.27920 0.74317 0.46498 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 1.00000 1.00000 0.00000 1.00000
  Au1 Au 0.26161 0.24714 0.48634 1.00000
  Au2 Au 0.89253 0.74837 0.85308 1.00000
  Au3 Au 0.25947 0.74566 0.98587 1.00000
  Au4 Au 0.74053 0.25434 0.01414 1.00000
  Au5 Au 0.10747 0.25163 0.14692 1.00000
  Au6 Au 0.73839 0.75286 0.51366 1.00000
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