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BaAsPd2Au

Alexandria ALEX

Alex-ID: agm001661834 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaAsPd2Au
Alex-ID
agm001661834
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
121.31
ų
Cell a
4.9067
Å
Cell b
4.9067
Å
Cell c
5.0387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAsPd2Au
As
1.00 · 20.0%
Au
1.00 · 20.0%
Ba
1.00 · 20.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-0.4951
eV/atom
Corrected total energy
-22.7106
eV
Raw total energy
-22.7106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
2.7236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ba2Pd3Au7 BaAs3Pd5 BaAsPd3 BaAsAu

Computed at

2020-03-17 11:58:50

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: agm001661834).

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 agm001661834
data_agm001661834
_cell_length_a     4.90672
_cell_length_b     4.90672
_cell_length_c     5.03866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.31017
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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