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BaGe(Te2Au)2

Alexandria ALEX

Alex-ID: agm002215313 · Space group: I222 (#23)

Basic Information

Formula
BaGe(Te2Au)2
Alex-ID
agm002215313
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
276.77
ų
Cell a
7.1625
Å
Cell b
7.1625
Å
Cell c
7.1622
Å
α angle
102.51
°
β angle
107.65
°
γ angle
118.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGe(Te2Au)2
Ge
1.00 · 12.5%
Te
4.00 · 50.0%
Au
2.00 · 25.0%
Ba
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.5130
eV/atom
Corrected total energy
-29.7657
eV
Raw total energy
-29.7657
eV

Electronic Structure

Indirect band gap
0.0706
eV
Direct band gap
0.2126
eV
DOS at Fermi level
0.0064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

GeTe BaTe TeAu

Computed at

2018-07-02 20:59:25

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: agm002215313).

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 agm002215313
data_agm002215313
_cell_length_a     7.16252
_cell_length_b     7.16249
_cell_length_c     7.16220
_cell_angle_alpha  102.50536
_cell_angle_beta   107.65376
_cell_angle_gamma  118.70400
_cell_volume       276.76999
_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
  Ge1 Ge 0.99998 0.50000 0.49999 1.00000
  Te1 Te 0.97622 0.46561 0.85363 1.00000
  Te2 Te 0.02376 0.87738 0.48933 1.00000
  Te3 Te 0.38804 0.53444 0.51068 1.00000
  Te4 Te 0.61194 0.12253 0.14636 1.00000
  Au1 Au 0.50004 0.83117 0.33122 1.00000
  Au2 Au 0.49998 0.16885 0.66882 1.00000
  Ba1 Ba 0.00002 0.00002 1.00000 1.00000
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