Navigation

HEAS Data Platform · Materials Science Database

BaInGeAu2

Alexandria ALEX

Alex-ID: agm054092592 · Space group: Imm2 (#44)

Basic Information

Formula
BaInGeAu2
Alex-ID
agm054092592
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
126.79
ų
Cell a
6.6785
Å
Cell b
6.6785
Å
Cell c
4.6748
Å
α angle
69.54
°
β angle
110.46
°
γ angle
139.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInGeAu2
Ba
1.00 · 20.0%
In
1.00 · 20.0%
Ge
1.00 · 20.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.5067
eV/atom
Corrected total energy
-18.3981
eV
Raw total energy
-18.3981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Ba(GeAu)2 Ba(InAu)2

Computed at

2025-04-15 17:52:38

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: agm054092592).

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 agm054092592
data_agm054092592
_cell_length_a     6.67847
_cell_length_b     6.67847
_cell_length_c     4.67475
_cell_angle_alpha  69.53613
_cell_angle_beta   110.46387
_cell_angle_gamma  139.04726
_cell_volume       126.78731
_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 0.44001 0.55999 0.44024 1.00000
  In1 In 0.68536 0.31464 0.18633 1.00000
  Ge1 Ge 0.82383 0.17617 0.82495 1.00000
  Au1 Au 0.21348 0.78652 0.71215 1.00000
  Au2 Au 0.04875 0.95125 0.04846 1.00000
Get direct link