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CuBPb

Alexandria ALEX

Alex-ID: agm003037460 · Space group: P-1 (#2)

Basic Information

Formula
CuBPb
Alex-ID
agm003037460
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.78
ų
Cell a
5.4415
Å
Cell b
3.9232
Å
Cell c
6.5339
Å
α angle
101.44
°
β angle
115.06
°
γ angle
64.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBPb
Pb
2.00 · 33.3%
B
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4128
eV/atom
Formation energy
0.4128
eV/atom
Corrected total energy
-26.6145
eV
Raw total energy
-26.6145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
2.1283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_851_spg2

Decomposition

Cu B Pb

Computed at

2015-06-10 21:54:55

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: agm003037460).

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 agm003037460
data_agm003037460
_cell_length_a     5.44147
_cell_length_b     3.92316
_cell_length_c     6.53393
_cell_angle_alpha  101.44110
_cell_angle_beta   115.06490
_cell_angle_gamma  64.24846
_cell_volume       113.78371
_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
  Pb1 Pb 0.91586 0.00657 0.14400 1.00000
  Pb2 Pb 0.59224 0.98387 0.47923 1.00000
  B1 B 0.08912 0.58963 0.81244 1.00000
  B2 B 0.41786 0.39936 0.81072 1.00000
  Cu1 Cu 0.25305 0.99480 0.81167 1.00000
  Cu2 Cu 0.75301 0.49579 0.81166 1.00000
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