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Cu2P

Alexandria ALEX

Alex-ID: agm005443692 · Space group: C2/m (#12)

Basic Information

Formula
Cu2P
Alex-ID
agm005443692
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
76.68
ų
Cell a
5.0899
Å
Cell b
5.0899
Å
Cell c
6.2903
Å
α angle
67.71
°
β angle
67.71
°
γ angle
30.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2P
Cu
4.00 · 66.7%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
0.1109
eV/atom
Corrected total energy
-26.7940
eV
Raw total energy
-26.7940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0937
eV
DOS at Fermi level
1.7695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1900_spg2

Decomposition

CuP2 Cu

Computed at

2023-03-21 17:50:05.306282

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: agm005443692).

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 agm005443692
data_agm005443692
_cell_length_a     5.08986
_cell_length_b     5.08986
_cell_length_c     6.29030
_cell_angle_alpha  67.70513
_cell_angle_beta   67.70513
_cell_angle_gamma  30.78598
_cell_volume       76.67990
_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 0.43986 0.43986 0.82042 1.00000
  Cu2 Cu 0.13528 0.13528 0.47622 1.00000
  Cu3 Cu 0.86472 0.86472 0.52378 1.00000
  Cu4 Cu 0.56014 0.56014 0.17958 1.00000
  P1 P 0.82492 0.82492 0.17673 1.00000
  P2 P 0.17508 0.17508 0.82327 1.00000
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