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Ba5PtAu2O

Alexandria ALEX

Alex-ID: agm005150094 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba5PtAu2O
Alex-ID
agm005150094
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
652.43
ų
Cell a
4.5817
Å
Cell b
10.2108
Å
Cell c
14.3107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5PtAu2O
Ba
10.00 · 55.6%
Pt
2.00 · 11.1%
Au
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-1.1201
eV/atom
Corrected total energy
-74.5905
eV
Raw total energy
-73.1860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0521
eV
DOS at Fermi level
8.0236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

BaAu Ba2Pt BaO

Computed at

2023-01-17 17:49:59.169043

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: agm005150094).

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 agm005150094
data_agm005150094
_cell_length_a     4.58173
_cell_length_b     10.21077
_cell_length_c     14.31072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.96512
_cell_volume       652.43094
_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 0.34661 0.69322 0.01461 1.00000
  Ba2 Ba 0.67595 0.35191 0.88234 1.00000
  Ba3 Ba 0.49343 0.98685 0.76761 1.00000
  Ba4 Ba 0.29091 0.58181 0.68312 1.00000
  Ba5 Ba 0.96681 0.93361 0.50163 1.00000
  Ba6 Ba 0.65339 0.30678 0.51461 1.00000
  Ba7 Ba 0.32405 0.64809 0.38234 1.00000
  Ba8 Ba 0.50657 0.01315 0.26761 1.00000
  Ba9 Ba 0.70909 0.41819 0.18312 1.00000
  Ba10 Ba 0.03319 0.06639 0.00163 1.00000
  Pt1 Pt 0.80727 0.61454 0.53554 1.00000
  Pt2 Pt 0.19273 0.38546 0.03554 1.00000
  Au1 Au 0.87007 0.74014 0.83529 1.00000
  Au2 Au 0.11214 0.22427 0.68378 1.00000
  Au3 Au 0.12993 0.25986 0.33529 1.00000
  Au4 Au 0.88786 0.77573 0.18378 1.00000
  O1 O 0.54788 0.09576 0.92004 1.00000
  O2 O 0.45212 0.90424 0.42004 1.00000
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