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CuAsPb

Alexandria ALEX

Alex-ID: agm070575485 · Space group: I4_1md (#109)

Basic Information

Formula
CuAsPb
Alex-ID
agm070575485
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
131.80
ų
Cell a
7.9593
Å
Cell b
7.9593
Å
Cell c
7.9593
Å
α angle
149.20
°
β angle
149.20
°
γ angle
44.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAsPb
Cu
2.00 · 33.3%
As
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
0.0409
eV/atom
Corrected total energy
-24.7901
eV
Raw total energy
-24.7901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6237
eV
DOS at Fermi level
2.8992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

As2Pb3 Cu As

Computed at

2025-04-16 19:45:13

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: agm070575485).

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 agm070575485
data_agm070575485
_cell_length_a     7.95931
_cell_length_b     7.95931
_cell_length_c     7.95931
_cell_angle_alpha  149.20258
_cell_angle_beta   149.20258
_cell_angle_gamma  44.11321
_cell_volume       131.80123
_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
  Cu1 Cu 0.08449 0.58449 0.50000 1.00000
  Cu2 Cu 0.33449 0.33449 0.00000 1.00000
  As1 As 0.16975 0.16975 0.00000 1.00000
  As2 As 0.91975 0.41975 0.50000 1.00000
  Pb1 Pb 0.75298 0.75298 0.00000 1.00000
  Pb2 Pb 0.50298 0.00298 0.50000 1.00000
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