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Ba2AsPPd6

Alexandria ALEX

Alex-ID: agm017495752 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ba2AsPPd6
Alex-ID
agm017495752
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
430.32
ų
Cell a
6.9059
Å
Cell b
6.8237
Å
Cell c
9.1317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AsPPd6
Ba
4.00 · 20.0%
As
2.00 · 10.0%
P
2.00 · 10.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.6629
eV/atom
Corrected total energy
-103.3819
eV
Raw total energy
-103.3819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
12.7095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

BaAsPd3 BaPPd3

Computed at

2024-09-25 02:22:28.057278

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: agm017495752).

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 agm017495752
data_agm017495752
_cell_length_a     6.90590
_cell_length_b     6.82371
_cell_length_c     9.13172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.32157
_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 0.28274 0.00000 0.73351 1.00000
  Ba2 Ba 0.71726 0.50000 0.23351 1.00000
  Ba3 Ba 0.28274 0.00000 0.26649 1.00000
  Ba4 Ba 0.71726 0.50000 0.76649 1.00000
  As1 As 0.35752 0.50000 0.50000 1.00000
  As2 As 0.64248 0.00000 0.00000 1.00000
  P1 P 0.86645 0.00000 0.50000 1.00000
  P2 P 0.13355 0.50000 0.00000 1.00000
  Pd1 Pd 0.80940 0.00000 0.75193 1.00000
  Pd2 Pd 0.80940 0.00000 0.24807 1.00000
  Pd3 Pd 0.19060 0.50000 0.74807 1.00000
  Pd4 Pd 0.19060 0.50000 0.25193 1.00000
  Pd5 Pd 0.03014 0.29563 0.50000 1.00000
  Pd6 Pd 0.03014 0.70437 0.50000 1.00000
  Pd7 Pd 0.59299 0.21116 0.50000 1.00000
  Pd8 Pd 0.59299 0.78884 0.50000 1.00000
  Pd9 Pd 0.40701 0.71116 0.00000 1.00000
  Pd10 Pd 0.40701 0.28884 0.00000 1.00000
  Pd11 Pd 0.96986 0.20437 0.00000 1.00000
  Pd12 Pd 0.96986 0.79563 0.00000 1.00000
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