Navigation

HEAS Data Platform · Materials Science Database

BaAs2Pd2Pb

Alexandria ALEX

Alex-ID: agm049064232 · Space group: P-3m1 (#164)

Basic Information

Formula
BaAs2Pd2Pb
Alex-ID
agm049064232
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
148.30
ų
Cell a
4.3113
Å
Cell b
4.3113
Å
Cell c
9.2128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAs2Pd2Pb
Ba
1.00 · 16.7%
As
2.00 · 33.3%
Pd
2.00 · 33.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.5816
eV/atom
Corrected total energy
-28.8056
eV
Raw total energy
-28.8056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
2.4754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

BaAs2Pd PdPb2 Ba(AsPd)2

Computed at

2025-04-16 12:32:01

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: agm049064232).

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 agm049064232
data_agm049064232
_cell_length_a     4.31132
_cell_length_b     4.31132
_cell_length_c     9.21275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.29990
_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 0.00000 0.00000 0.50000 1.00000
  As1 As 0.66667 0.33333 0.75211 1.00000
  As2 As 0.33333 0.66667 0.24789 1.00000
  Pd1 Pd 0.66667 0.33333 0.21781 1.00000
  Pd2 Pd 0.33333 0.66667 0.78219 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link