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Ba2AuSe

Alexandria ALEX

Alex-ID: agm005755941 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2AuSe
Alex-ID
agm005755941
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
291.90
ų
Cell a
4.8243
Å
Cell b
4.6278
Å
Cell c
13.2775
Å
α angle
100.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AuSe
Ba
4.00 · 50.0%
Au
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-1.3344
eV/atom
Corrected total energy
-31.9021
eV
Raw total energy
-31.9021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
4.3989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2882_spg63

Decomposition

BaAu BaSe

Computed at

2023-07-13 11:43:50.190175

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: agm005755941).

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 agm005755941
data_agm005755941
_cell_length_a     4.82434
_cell_length_b     4.62775
_cell_length_c     13.27750
_cell_angle_alpha  100.03620
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.89541
_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 0.75000 0.68558 0.37115 1.00000
  Ba2 Ba 0.25000 0.31442 0.62885 1.00000
  Ba3 Ba 0.75000 0.93627 0.87254 1.00000
  Ba4 Ba 0.25000 0.06373 0.12746 1.00000
  Au1 Au 0.25000 0.46171 0.92343 1.00000
  Au2 Au 0.75000 0.53829 0.07657 1.00000
  Se1 Se 0.25000 0.18901 0.37801 1.00000
  Se2 Se 0.75000 0.81099 0.62199 1.00000
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