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BaCuAsPb

Alexandria ALEX

Alex-ID: agm005215744 · Space group: P4/nmm (#129)

Basic Information

Formula
BaCuAsPb
Alex-ID
agm005215744
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
229.60
ų
Cell a
4.3950
Å
Cell b
4.3950
Å
Cell c
11.8862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCuAsPb
Ba
2.00 · 25.0%
Cu
2.00 · 25.0%
As
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
-0.4253
eV/atom
Corrected total energy
-32.2837
eV
Raw total energy
-32.2837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1787
eV
DOS at Fermi level
6.3694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_62_spg129

Decomposition

BaCuAs Pb

Computed at

2022-07-10 11:16:18.059824

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: agm005215744).

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 agm005215744
data_agm005215744
_cell_length_a     4.39504
_cell_length_b     4.39504
_cell_length_c     11.88624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.59886
_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 0.75000 0.75000 0.21859 1.00000
  Ba2 Ba 0.25000 0.25000 0.78141 1.00000
  Cu1 Cu 0.75000 0.25000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.00000 1.00000
  As1 As 0.75000 0.75000 0.89395 1.00000
  As2 As 0.25000 0.25000 0.10605 1.00000
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
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