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BaGe(AuSe2)2

Alexandria ALEX

Alex-ID: agm002152736 · Space group: I222 (#23)

Basic Information

Formula
BaGe(AuSe2)2
Alex-ID
agm002152736
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
233.83
ų
Cell a
6.7851
Å
Cell b
6.7851
Å
Cell c
6.7852
Å
α angle
102.50
°
β angle
106.29
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGe(AuSe2)2
Ge
1.00 · 12.5%
Au
2.00 · 25.0%
Ba
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6889
eV/atom
Corrected total energy
-32.5687
eV
Raw total energy
-32.5687
eV

Electronic Structure

Indirect band gap
0.7327
eV
Direct band gap
0.9264
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

BaGe(AuSe2)2

Computed at

2018-05-29 08:32:20

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: agm002152736).

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 agm002152736
data_agm002152736
_cell_length_a     6.78511
_cell_length_b     6.78514
_cell_length_c     6.78519
_cell_angle_alpha  102.49644
_cell_angle_beta   106.29016
_cell_angle_gamma  120.20597
_cell_volume       233.82527
_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 0.49999 0.49998 1.00000
  Au1 Au 0.50003 0.82385 0.32389 1.00000
  Au2 Au 0.49999 0.17617 0.67614 1.00000
  Ba1 Ba 0.00001 0.00001 0.99999 1.00000
  Se1 Se 0.97408 0.46865 0.84174 1.00000
  Se2 Se 0.02590 0.86765 0.49450 1.00000
  Se3 Se 0.37311 0.53136 0.50549 1.00000
  Se4 Se 0.62689 0.13232 0.15826 1.00000
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