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Ba2Ag5Au

Alexandria ALEX

Alex-ID: agm005992249 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2Ag5Au
Alex-ID
agm005992249
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
431.20
ų
Cell a
4.7857
Å
Cell b
9.2251
Å
Cell c
10.1130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ag5Au
Ba
4.00 · 25.0%
Ag
10.00 · 62.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.2750
eV/atom
Corrected total energy
-47.1579
eV
Raw total energy
-47.1579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
5.0385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

BaAg5 Ba3(Ag2Au)2 BaAgAu

Computed at

2023-08-21 15:29:57

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: agm005992249).

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 agm005992249
data_agm005992249
_cell_length_a     4.78568
_cell_length_b     9.22515
_cell_length_c     10.11301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.03342
_cell_volume       431.19505
_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 0.79634 0.59268 0.75000 1.00000
  Ba2 Ba 0.20366 0.40732 0.25000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.18127 0.36254 0.88714 1.00000
  Ag2 Ag 0.81873 0.63746 0.11286 1.00000
  Ag3 Ag 0.18127 0.36254 0.61286 1.00000
  Ag4 Ag 0.81873 0.63746 0.38714 1.00000
  Ag5 Ag 0.34465 0.68929 0.97934 1.00000
  Ag6 Ag 0.65535 0.31071 0.02066 1.00000
  Ag7 Ag 0.34465 0.68929 0.52066 1.00000
  Ag8 Ag 0.65535 0.31071 0.47934 1.00000
  Ag9 Ag 0.60039 0.20078 0.75000 1.00000
  Ag10 Ag 0.39961 0.79922 0.25000 1.00000
  Au1 Au 0.44018 0.88035 0.75000 1.00000
  Au2 Au 0.55982 0.11965 0.25000 1.00000
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