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Ba3(PtAu)2

Alexandria ALEX

Alex-ID: agm011944673 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(PtAu)2
Alex-ID
agm011944673
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.72
ų
Cell a
6.3799
Å
Cell b
6.3799
Å
Cell c
8.6637
Å
α angle
69.59
°
β angle
69.59
°
γ angle
42.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(PtAu)2
Ba
3.00 · 42.9%
Pt
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.7104
eV/atom
Corrected total energy
-29.4719
eV
Raw total energy
-29.4719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1354
eV
DOS at Fermi level
3.5710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_102_spg12

Decomposition

Ba2Pt3 BaAu2 BaAu

Computed at

2024-06-24 11:49:05.057127

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: agm011944673).

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 agm011944673
data_agm011944673
_cell_length_a     6.37988
_cell_length_b     6.37988
_cell_length_c     8.66370
_cell_angle_alpha  69.58956
_cell_angle_beta   69.58956
_cell_angle_gamma  42.20447
_cell_volume       219.72079
_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 0.31500 0.31500 0.15844 1.00000
  Ba2 Ba 0.68500 0.68500 0.84156 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.80639 0.80639 0.43417 1.00000
  Pt2 Pt 0.19361 0.19361 0.56583 1.00000
  Au1 Au 0.97310 0.97310 0.83470 1.00000
  Au2 Au 0.02690 0.02690 0.16530 1.00000
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