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Ba3As4Pd7

Alexandria ALEX

Alex-ID: agm005703449 · Space group: C2/m (#12)

Basic Information

Formula
Ba3As4Pd7
Alex-ID
agm005703449
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.82
ų
Cell a
4.3996
Å
Cell b
8.9695
Å
Cell c
8.6787
Å
α angle
74.82
°
β angle
75.32
°
γ angle
75.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3As4Pd7
Ba
3.00 · 21.4%
As
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.6722
eV/atom
Corrected total energy
-70.1266
eV
Raw total energy
-70.1266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0933
eV
DOS at Fermi level
6.3874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

BaAs3Pd5 BaAsPd3 BaAsPd

Computed at

2023-06-29 16:04:32.872854

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: agm005703449).

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 agm005703449
data_agm005703449
_cell_length_a     4.39961
_cell_length_b     8.96954
_cell_length_c     8.67869
_cell_angle_alpha  74.82098
_cell_angle_beta   75.31695
_cell_angle_gamma  75.80323
_cell_volume       313.81526
_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 0.31299 0.19000 0.18401 1.00000
  Ba2 Ba 0.68701 0.81000 0.81599 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  As1 As 0.67216 0.49352 0.16215 1.00000
  As2 As 0.32784 0.50648 0.83785 1.00000
  As3 As 0.89774 0.89036 0.31415 1.00000
  As4 As 0.10226 0.10964 0.68585 1.00000
  Pd1 Pd 0.29973 0.90291 0.49763 1.00000
  Pd2 Pd 0.49818 0.23814 0.76551 1.00000
  Pd3 Pd 0.86322 0.37227 0.90128 1.00000
  Pd4 Pd 0.70027 0.09709 0.50237 1.00000
  Pd5 Pd 0.13678 0.62773 0.09872 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50182 0.76186 0.23449 1.00000
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