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Cu2P3

Alexandria ALEX

Alex-ID: agm005507514 · Space group: Fdd2 (#43)

Basic Information

Formula
Cu2P3
Alex-ID
agm005507514
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
156.29
ų
Cell a
8.8794
Å
Cell b
7.3084
Å
Cell c
5.8145
Å
α angle
84.34
°
β angle
54.99
°
γ angle
40.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2P3
Cu
4.00 · 40.0%
P
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
0.0923
eV/atom
Corrected total energy
-48.1763
eV
Raw total energy
-48.1763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
2.8335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_561_spg43

Decomposition

CuP2 Cu

Computed at

2023-03-20 12:30:15.926065

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: agm005507514).

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 agm005507514
data_agm005507514
_cell_length_a     8.87937
_cell_length_b     7.30837
_cell_length_c     5.81446
_cell_angle_alpha  84.34338
_cell_angle_beta   54.99129
_cell_angle_gamma  40.66533
_cell_volume       156.29156
_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 0.86547 0.90899 0.69726 1.00000
  Cu2 Cu 0.52828 0.69726 0.90899 1.00000
  Cu3 Cu 0.55274 0.72172 0.38453 1.00000
  Cu4 Cu 0.34101 0.38453 0.72172 1.00000
  P1 P 0.12924 0.29287 0.07583 1.00000
  P2 P 0.50206 0.07583 0.29287 1.00000
  P3 P 0.17417 0.74794 0.12076 1.00000
  P4 P 0.95713 0.12076 0.74794 1.00000
  P5 P 0.97495 0.52505 0.52505 1.00000
  P6 P 0.72495 0.27505 0.27505 1.00000
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