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Co3PPb2

Alexandria ALEX

Alex-ID: agm002232811 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Co3PPb2
Alex-ID
agm002232811
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
191.87
ų
Cell a
5.3331
Å
Cell b
6.3249
Å
Cell c
6.5081
Å
α angle
119.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3PPb2
Pb
4.00 · 33.3%
P
2.00 · 16.7%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2895
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-68.2943
eV
Raw total energy
-68.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
10.4539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_124_spg63

Decomposition

Co2P Co Pb

Computed at

2018-07-21 20:13:40

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: agm002232811).

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 agm002232811
data_agm002232811
_cell_length_a     5.33305
_cell_length_b     6.32494
_cell_length_c     6.50814
_cell_angle_alpha  119.07311
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.86713
_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 0.70840 0.97289 0.63495 1.00000
  Pb2 Pb 0.20840 0.02711 0.36505 1.00000
  Pb3 Pb 0.20840 0.66206 0.63495 1.00000
  Pb4 Pb 0.70840 0.33794 0.36505 1.00000
  P1 P 0.26744 0.30361 0.00000 1.00000
  P2 P 0.76744 0.69639 1.00000 1.00000
  Co1 Co 0.99330 0.36373 0.77335 1.00000
  Co2 Co 0.49330 0.63627 0.22665 1.00000
  Co3 Co 0.98908 0.03965 1.00000 1.00000
  Co4 Co 0.48908 0.96035 0.00000 1.00000
  Co5 Co 0.99330 0.59038 0.22665 1.00000
  Co6 Co 0.49330 0.40962 0.77335 1.00000
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