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Ba(Ge3Au)4

Alexandria ALEX

Alex-ID: agm003589129 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Ba(Ge3Au)4
Alex-ID
agm003589129
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
359.36
ų
Cell a
7.7574
Å
Cell b
7.7574
Å
Cell c
7.7574
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ge3Au)4
Ba
1.00 · 5.9%
Ge
12.00 · 70.6%
Au
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.1228
eV/atom
Corrected total energy
-72.5279
eV
Raw total energy
-72.5279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Ba(GeAu)2 BaGe2Au5 Ge

Computed at

2022-04-04 00:49:43.065435

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: agm003589129).

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 agm003589129
data_agm003589129
_cell_length_a     7.75740
_cell_length_b     7.75740
_cell_length_c     7.75740
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       359.35764
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.85260 0.36063 0.21322 1.00000
  Ge2 Ge 0.36063 0.50803 0.14740 1.00000
  Ge3 Ge 0.78678 0.14740 0.63937 1.00000
  Ge4 Ge 0.36063 0.21322 0.85260 1.00000
  Ge5 Ge 0.21322 0.85260 0.36063 1.00000
  Ge6 Ge 0.63937 0.49197 0.85260 1.00000
  Ge7 Ge 0.50803 0.14740 0.36063 1.00000
  Ge8 Ge 0.49197 0.85260 0.63937 1.00000
  Ge9 Ge 0.63937 0.78678 0.14740 1.00000
  Ge10 Ge 0.85260 0.63937 0.49197 1.00000
  Ge11 Ge 0.14740 0.36063 0.50803 1.00000
  Ge12 Ge 0.14740 0.63937 0.78678 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.00000 0.00000 0.50000 1.00000
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