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Ba2AsPd6Pt

Alexandria ALEX

Alex-ID: agm004926344 · Space group: R-3 (#148)

Basic Information

Formula
Ba2AsPd6Pt
Alex-ID
agm004926344
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
220.60
ų
Cell a
7.0087
Å
Cell b
6.5762
Å
Cell c
6.5645
Å
α angle
64.57
°
β angle
57.77
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AsPd6Pt
Ba
2.00 · 20.0%
As
1.00 · 10.0%
Pd
6.00 · 60.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.4770
eV/atom
Corrected total energy
-50.5097
eV
Raw total energy
-50.5097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

Ba2Pd7 BaPd3 Ba2(PdPt)5 BaAsPd3

Computed at

2022-07-17 19:52:50.355969

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: agm004926344).

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 agm004926344
data_agm004926344
_cell_length_a     7.00870
_cell_length_b     6.57619
_cell_length_c     6.56454
_cell_angle_alpha  64.56663
_cell_angle_beta   57.77372
_cell_angle_gamma  89.95198
_cell_volume       220.59657
_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 0.69614 0.30437 0.60799 1.00000
  Ba2 Ba 0.30387 0.69564 0.39201 1.00000
  As1 As 1.00000 1.00000 0.00000 1.00000
  Pd1 Pd 0.32588 0.12931 0.50132 1.00000
  Pd2 Pd 0.86974 0.82777 0.80349 1.00000
  Pd3 Pd 0.17182 0.67344 0.95693 1.00000
  Pd4 Pd 0.82818 0.32656 0.04307 1.00000
  Pd5 Pd 0.13026 0.17223 0.19651 1.00000
  Pd6 Pd 0.67412 0.87068 0.49868 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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