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Ba2(AgAu)5

Alexandria ALEX

Alex-ID: agm005658008 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ba2(AgAu)5
Alex-ID
agm005658008
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
278.13
ų
Cell a
4.6236
Å
Cell b
5.8192
Å
Cell c
10.3375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(AgAu)5
Ba
2.00 · 16.7%
Ag
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.3403
eV/atom
Corrected total energy
-38.5726
eV
Raw total energy
-38.5726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
4.2628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

BaAu5 BaAu2 Ag

Computed at

2023-06-18 20:21:59.566735

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: agm005658008).

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 agm005658008
data_agm005658008
_cell_length_a     4.62358
_cell_length_b     5.81917
_cell_length_c     10.33750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.13456
_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 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.75017 0.25052 1.00000
  Ag3 Ag 0.50000 0.24983 0.74948 1.00000
  Ag4 Ag 0.50000 0.24983 0.25052 1.00000
  Ag5 Ag 0.50000 0.75017 0.74948 1.00000
  Au1 Au 0.00000 0.50000 0.33342 1.00000
  Au2 Au 0.00000 0.00000 0.83179 1.00000
  Au3 Au 0.00000 0.00000 0.16821 1.00000
  Au4 Au 0.00000 0.50000 0.66658 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
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