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Ba3(PtAu)4

Alexandria ALEX

Alex-ID: agm003381978 · Space group: I-43m (#217)

Basic Information

Formula
Ba3(PtAu)4
Alex-ID
agm003381978
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
287.72
ų
Cell a
7.2033
Å
Cell b
7.2033
Å
Cell c
7.2033
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(PtAu)4
Ba
3.00 · 27.3%
Pt
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2173
eV/atom
Formation energy
-0.4180
eV/atom
Corrected total energy
-47.8281
eV
Raw total energy
-47.8281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

Ba2Pt7 Ba2(PtAu)5 BaAu2

Computed at

2022-02-09 01:11:49.145672

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: agm003381978).

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 agm003381978
data_agm003381978
_cell_length_a     7.20327
_cell_length_b     7.20327
_cell_length_c     7.20327
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       287.71864
_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 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.60696 0.00000 1.00000
  Pt2 Pt 0.60696 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.60696 1.00000
  Pt4 Pt 0.39304 0.39304 0.39304 1.00000
  Au1 Au 0.00000 0.24922 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.24922 1.00000
  Au3 Au 0.24922 0.00000 0.00000 1.00000
  Au4 Au 0.75078 0.75078 0.75078 1.00000
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