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Ba12Pt5Au2

Alexandria ALEX

Alex-ID: agm005668450 · Space group: C2/m (#12)

Basic Information

Formula
Ba12Pt5Au2
Alex-ID
agm005668450
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
807.79
ų
Cell a
8.6190
Å
Cell b
9.5220
Å
Cell c
11.5223
Å
α angle
104.83
°
β angle
90.00
°
γ angle
116.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12Pt5Au2
Ba
12.00 · 63.2%
Pt
5.00 · 26.3%
Au
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-0.5686
eV/atom
Corrected total energy
-70.8712
eV
Raw total energy
-70.8712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
10.8796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

Ba2Pt BaAu

Computed at

2023-06-23 02:29:29.063198

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: agm005668450).

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 agm005668450
data_agm005668450
_cell_length_a     8.61901
_cell_length_b     9.52202
_cell_length_c     11.52235
_cell_angle_alpha  104.82586
_cell_angle_beta   90.00000
_cell_angle_gamma  116.90953
_cell_volume       807.78805
_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 0.91551 0.83102 0.20020 1.00000
  Ba2 Ba 0.05597 0.61740 0.84855 1.00000
  Ba3 Ba 0.56144 0.61740 0.84855 1.00000
  Ba4 Ba 0.11641 0.73802 0.50705 1.00000
  Ba5 Ba 0.62161 0.73802 0.50705 1.00000
  Ba6 Ba 0.54457 0.08913 0.84121 1.00000
  Ba7 Ba 0.45543 0.91087 0.15879 1.00000
  Ba8 Ba 0.88359 0.26198 0.49295 1.00000
  Ba9 Ba 0.37839 0.26198 0.49295 1.00000
  Ba10 Ba 0.94403 0.38260 0.15145 1.00000
  Ba11 Ba 0.43856 0.38260 0.15145 1.00000
  Ba12 Ba 0.08449 0.16898 0.79980 1.00000
  Pt1 Pt 0.27240 0.54481 0.63145 1.00000
  Pt2 Pt 0.26889 0.53777 0.01460 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.73111 0.46223 0.98540 1.00000
  Pt5 Pt 0.72760 0.45519 0.36855 1.00000
  Au1 Au 0.81847 1.00000 1.00000 1.00000
  Au2 Au 0.18153 0.00000 0.00000 1.00000
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