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Ba8AgPt2Au

Alexandria ALEX

Alex-ID: agm019489767 · Space group: P2/m (#10)

Basic Information

Formula
Ba8AgPt2Au
Alex-ID
agm019489767
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
571.55
ų
Cell a
7.6237
Å
Cell b
9.5448
Å
Cell c
7.8548
Å
α angle
90.00
°
β angle
90.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8AgPt2Au
Ba
8.00 · 66.7%
Ag
1.00 · 8.3%
Pt
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.4879
eV/atom
Corrected total energy
-39.5418
eV
Raw total energy
-39.5418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.8026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Ba8Pt3Au Ba6PtAu2 Ba3Pt BaAg

Computed at

2024-12-08 01:08:58

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: agm019489767).

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 agm019489767
data_agm019489767
_cell_length_a     7.62368
_cell_length_b     9.54475
_cell_length_c     7.85477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.30437
_cell_angle_gamma  90.00000
_cell_volume       571.55277
_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 0.24063 0.24600 0.18392 1.00000
  Ba2 Ba 0.27934 0.00000 0.66844 1.00000
  Ba3 Ba 0.75937 0.24600 0.81608 1.00000
  Ba4 Ba 0.75937 0.75400 0.81608 1.00000
  Ba5 Ba 0.72066 0.00000 0.33156 1.00000
  Ba6 Ba 0.24063 0.75400 0.18392 1.00000
  Ba7 Ba 0.28219 0.50000 0.66356 1.00000
  Ba8 Ba 0.71781 0.50000 0.33644 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.75108 0.50000 1.00000
  Pt2 Pt 0.50000 0.24892 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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