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BaPdAu2

Alexandria ALEX

Alex-ID: agm005778792 · Space group: R-3m (#166)

Basic Information

Formula
BaPdAu2
Alex-ID
agm005778792
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
276.23
ų
Cell a
5.7763
Å
Cell b
5.7763
Å
Cell c
10.1248
Å
α angle
73.43
°
β angle
73.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPdAu2
Ba
3.00 · 25.0%
Pd
3.00 · 25.0%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.5203
eV/atom
Corrected total energy
-47.2546
eV
Raw total energy
-47.2546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
5.8448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7187_spg166

Decomposition

Ba3Pd7Au2 Ba2(PdAu)5 BaAu2

Computed at

2023-07-13 06:37:47.877467

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: agm005778792).

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 agm005778792
data_agm005778792
_cell_length_a     5.77628
_cell_length_b     5.77628
_cell_length_c     10.12479
_cell_angle_alpha  73.42597
_cell_angle_beta   73.42597
_cell_angle_gamma  60.00002
_cell_volume       276.23270
_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 0.85840 0.85840 0.42480 1.00000
  Ba2 Ba 0.14160 0.14160 0.57520 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66772 0.66772 0.99683 1.00000
  Pd2 Pd 0.33228 0.33228 0.00317 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.41951 0.41951 0.24236 1.00000
  Au2 Au 0.91861 0.41951 0.24236 1.00000
  Au3 Au 0.41951 0.91861 0.24236 1.00000
  Au4 Au 0.58049 0.58049 0.75764 1.00000
  Au5 Au 0.58049 0.08139 0.75764 1.00000
  Au6 Au 0.08139 0.58049 0.75764 1.00000
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