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Ba2AgAs3Pd4

Alexandria ALEX

Alex-ID: agm004530394 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ba2AgAs3Pd4
Alex-ID
agm004530394
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
218.44
ų
Cell a
4.5772
Å
Cell b
4.5772
Å
Cell c
10.4262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AgAs3Pd4
Ba
2.00 · 20.0%
Ag
1.00 · 10.0%
As
3.00 · 30.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.6596
eV/atom
Corrected total energy
-48.0126
eV
Raw total energy
-48.0126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
5.0699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

BaAsPd BaAs3Pd5 Ag

Computed at

2022-06-21 02:14:02.816917

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: agm004530394).

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 agm004530394
data_agm004530394
_cell_length_a     4.57719
_cell_length_b     4.57719
_cell_length_c     10.42617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.43545
_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 0.50000 0.00000 0.25089 1.00000
  Ba2 Ba 0.00000 0.50000 0.74911 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.87881 1.00000
  As3 As 0.00000 0.50000 0.12119 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.63518 1.00000
  Pd4 Pd 0.00000 0.50000 0.36482 1.00000
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