Ba9(Pd2Au)2

Alexandria ALEX

Alex-ID: agm005644562 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Ba9(Pd2Au)2

Alex-ID

agm005644562

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

1,276.12

Å³

Cell a

8.0258

Cell b

8.0255

Cell c

22.8776

α angle

89.99

β angle

90.01

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba9(Pd2Au)2

18.00 · 60.0%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0334

eV/atom

Formation energy

-0.4892

eV/atom

Corrected total energy

-103.9383

Raw total energy

-103.9383

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0212

DOS at Fermi level

21.2509

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_141_spg2

Decomposition

Ba2PdAu Ba2Pd BaAu

Computed at

2023-06-17 02:31:39.050759

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: agm005644562).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005644562
data_agm005644562
_cell_length_a     8.02577
_cell_length_b     8.02552
_cell_length_c     22.87762
_cell_angle_alpha  89.98654
_cell_angle_beta   90.00951
_cell_angle_gamma  59.99771
_cell_volume       1276.11931
_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 0.00022 0.33382 0.74998 1.00000
  Ba2 Ba 0.33403 0.66620 0.74995 1.00000
  Ba3 Ba 0.66636 0.00002 0.74997 1.00000
  Ba4 Ba 0.99978 0.66618 0.25002 1.00000
  Ba5 Ba 0.66597 0.33380 0.25005 1.00000
  Ba6 Ba 0.33364 0.99998 0.25003 1.00000
  Ba7 Ba 0.66078 0.98555 0.41818 1.00000
  Ba8 Ba 0.98550 0.35353 0.41819 1.00000
  Ba9 Ba 0.35342 0.66094 0.41821 1.00000
  Ba10 Ba 0.64634 0.01444 0.08184 1.00000
  Ba11 Ba 0.33905 0.64643 0.08184 1.00000
  Ba12 Ba 0.01437 0.33905 0.08182 1.00000
  Ba13 Ba 0.33922 0.01445 0.58182 1.00000
  Ba14 Ba 0.01450 0.64647 0.58181 1.00000
  Ba15 Ba 0.64658 0.33906 0.58179 1.00000
  Ba16 Ba 0.35366 0.98556 0.91816 1.00000
  Ba17 Ba 0.66095 0.35357 0.91816 1.00000
  Ba18 Ba 0.98563 0.66095 0.91818 1.00000
  Pd1 Pd 0.33335 0.33334 0.99479 1.00000
  Pd2 Pd 0.33332 0.33333 0.49479 1.00000
  Pd3 Pd 0.66665 0.66666 0.00521 1.00000
  Pd4 Pd 0.33315 0.33333 0.17060 1.00000
  Pd5 Pd 0.66668 0.66667 0.50521 1.00000
  Pd6 Pd 0.66649 0.66664 0.32942 1.00000
  Pd7 Pd 0.33351 0.33336 0.67058 1.00000
  Pd8 Pd 0.66685 0.66667 0.82940 1.00000
  Au1 Au 0.99985 0.99997 0.33710 1.00000
  Au2 Au 0.99983 1.00000 0.16293 1.00000
  Au3 Au 0.00015 0.00003 0.66290 1.00000
  Au4 Au 0.00017 0.00000 0.83707 1.00000

Get direct link