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Cu2Si2P

Alexandria ALEX

Alex-ID: agm003018331 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cu2Si2P
Alex-ID
agm003018331
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
139.51
ų
Cell a
7.0826
Å
Cell b
7.0826
Å
Cell c
2.7812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Si2P
P
2.00 · 20.0%
Si
4.00 · 40.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4945
eV/atom
Formation energy
0.4026
eV/atom
Corrected total energy
-45.1255
eV
Raw total energy
-45.1255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

CuSi2P3 Cu15Si4 Si

Computed at

2017-08-27 15:18:14

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: agm003018331).

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 agm003018331
data_agm003018331
_cell_length_a     7.08259
_cell_length_b     7.08259
_cell_length_c     2.78115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.51108
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.16457 0.66457 0.50000 1.00000
  Si2 Si 0.66457 0.83543 0.50000 1.00000
  Si3 Si 0.83543 0.33543 0.50000 1.00000
  Si4 Si 0.33543 0.16457 0.50000 1.00000
  Cu1 Cu 0.36718 0.86718 0.00000 1.00000
  Cu2 Cu 0.86718 0.63282 0.00000 1.00000
  Cu3 Cu 0.63282 0.13282 0.00000 1.00000
  Cu4 Cu 0.13282 0.36718 0.00000 1.00000
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