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Ba2Au2Se3

Alexandria ALEX

Alex-ID: agm009257553 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Au2Se3
Alex-ID
agm009257553
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.24
ų
Cell a
4.6286
Å
Cell b
6.6250
Å
Cell c
7.9813
Å
α angle
102.32
°
β angle
106.87
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Au2Se3
Ba
2.00 · 28.6%
Au
2.00 · 28.6%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-1.1338
eV/atom
Corrected total energy
-28.8084
eV
Raw total energy
-28.8084
eV

Electronic Structure

Indirect band gap
0.4064
eV
Direct band gap
0.5161
eV
DOS at Fermi level
-0.0068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_544_spg12

Decomposition

AuSe Au BaSe

Computed at

2024-04-23 22:41:10.269941

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: agm009257553).

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 agm009257553
data_agm009257553
_cell_length_a     4.62858
_cell_length_b     6.62498
_cell_length_c     7.98128
_cell_angle_alpha  102.32169
_cell_angle_beta   106.86575
_cell_angle_gamma  90.25513
_cell_volume       228.24076
_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 0.64758 0.19176 0.29225 1.00000
  Ba2 Ba 0.35242 0.80824 0.70775 1.00000
  Au1 Au 0.88034 0.24893 0.75757 1.00000
  Au2 Au 0.11966 0.75107 0.24243 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.68251 0.70160 0.36869 1.00000
  Se3 Se 0.31749 0.29840 0.63131 1.00000
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