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Ba2GeAsAu6

Alexandria ALEX

Alex-ID: agm004921959 · Space group: C2/m (#12)

Basic Information

Formula
Ba2GeAsAu6
Alex-ID
agm004921959
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.44
ų
Cell a
7.2251
Å
Cell b
7.3007
Å
Cell c
7.2172
Å
α angle
76.42
°
β angle
47.69
°
γ angle
94.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2GeAsAu6
Ba
2.00 · 20.0%
Ge
1.00 · 10.0%
As
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-0.4419
eV/atom
Corrected total energy
-37.1960
eV
Raw total energy
-37.1960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

BaAu5 BaGe2Au5 BaAsAu

Computed at

2022-07-23 09:58:19.646503

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: agm004921959).

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 agm004921959
data_agm004921959
_cell_length_a     7.22511
_cell_length_b     7.30073
_cell_length_c     7.21724
_cell_angle_alpha  76.41776
_cell_angle_beta   47.68798
_cell_angle_gamma  94.91423
_cell_volume       257.43585
_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 0.74248 0.20305 0.53548 1.00000
  Ba2 Ba 0.25752 0.79695 0.46451 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  As1 As 1.00000 1.00000 0.00000 1.00000
  Au1 Au 0.25313 0.26594 0.49338 1.00000
  Au2 Au 0.74723 0.61082 0.14111 1.00000
  Au3 Au 0.24064 0.73495 0.01295 1.00000
  Au4 Au 0.75935 0.26505 0.98706 1.00000
  Au5 Au 0.25277 0.38918 0.85889 1.00000
  Au6 Au 0.74687 0.73406 0.50662 1.00000
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