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BaGe2Au3

Alexandria ALEX

Alex-ID: agm005669367 · Space group: C2/m (#12)

Basic Information

Formula
BaGe2Au3
Alex-ID
agm005669367
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.44
ų
Cell a
4.6460
Å
Cell b
10.0776
Å
Cell c
11.5140
Å
α angle
35.22
°
β angle
78.36
°
γ angle
76.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGe2Au3
Ba
2.00 · 16.7%
Ge
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.3602
eV/atom
Corrected total energy
-46.3019
eV
Raw total energy
-46.3019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0677
eV
DOS at Fermi level
4.4742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2464_spg12

Decomposition

Ba(GeAu)2 BaGe2Au5

Computed at

2023-08-18 05:39:23.985193

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: agm005669367).

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 agm005669367
data_agm005669367
_cell_length_a     4.64597
_cell_length_b     10.07763
_cell_length_c     11.51403
_cell_angle_alpha  35.21920
_cell_angle_beta   78.36059
_cell_angle_gamma  76.67302
_cell_volume       302.43815
_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 0.90182 0.87687 0.31948 1.00000
  Ba2 Ba 0.09818 0.12313 0.68052 1.00000
  Ge1 Ge 0.46968 0.22222 0.83843 1.00000
  Ge2 Ge 0.53032 0.77778 0.16157 1.00000
  Ge3 Ge 0.77438 0.66477 0.78648 1.00000
  Ge4 Ge 0.22562 0.33523 0.21352 1.00000
  Au1 Au 0.33636 0.34471 0.98256 1.00000
  Au2 Au 0.91363 0.35688 0.81587 1.00000
  Au3 Au 0.72577 0.14234 0.40613 1.00000
  Au4 Au 0.27423 0.85766 0.59387 1.00000
  Au5 Au 0.08637 0.64312 0.18413 1.00000
  Au6 Au 0.66364 0.65529 0.01744 1.00000
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