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Ba3(AsPd)4

Alexandria ALEX

Alex-ID: agm003381024 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(AsPd)4
Alex-ID
agm003381024
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.78
ų
Cell a
4.6777
Å
Cell b
4.4991
Å
Cell c
13.0826
Å
α angle
80.07
°
β angle
79.76
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(AsPd)4
Ba
3.00 · 27.3%
As
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.8533
eV/atom
Corrected total energy
-54.5236
eV
Raw total energy
-54.5236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
4.9797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ba(AsPd)2 BaAsPd

Computed at

2022-02-09 01:24:13.809630

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: agm003381024).

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 agm003381024
data_agm003381024
_cell_length_a     4.67775
_cell_length_b     4.49909
_cell_length_c     13.08261
_cell_angle_alpha  80.06979
_cell_angle_beta   79.76170
_cell_angle_gamma  89.85897
_cell_volume       266.77528
_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 0.14756 0.64873 0.70258 1.00000
  Ba2 Ba 0.85246 0.35129 0.29742 1.00000
  Ba3 Ba 0.00001 0.00001 0.00000 1.00000
  As1 As 0.55310 0.55158 0.89657 1.00000
  As2 As 0.44693 0.44845 0.10342 1.00000
  As3 As 0.31505 0.79763 0.40132 1.00000
  As4 As 0.68498 0.20240 0.59867 1.00000
  Pd1 Pd 0.59600 0.09988 0.80069 1.00000
  Pd2 Pd 0.22119 0.24592 0.50160 1.00000
  Pd3 Pd 0.77884 0.75411 0.49840 1.00000
  Pd4 Pd 0.40403 0.90015 0.19931 1.00000
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