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Cu(AgP)2

Alexandria ALEX

Alex-ID: agm003006553 · Space group: P4/mbm (#127)

Basic Information

Formula
Cu(AgP)2
Alex-ID
agm003006553
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
174.21
ų
Cell a
5.9634
Å
Cell b
5.9634
Å
Cell c
4.8987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(AgP)2
P
4.00 · 40.0%
Cu
2.00 · 20.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
0.1133
eV/atom
Corrected total energy
-40.2310
eV
Raw total energy
-40.2310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_190_spg127

Decomposition

Ag CuP2

Computed at

2017-07-04 05:22:02

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: agm003006553).

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 agm003006553
data_agm003006553
_cell_length_a     5.96343
_cell_length_b     5.96343
_cell_length_c     4.89867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.20884
_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 0.36768 0.86768 0.00000 1.00000
  P2 P 0.86768 0.63232 0.00000 1.00000
  P3 P 0.63232 0.13232 0.00000 1.00000
  P4 P 0.13232 0.36768 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.31337 0.81337 0.50000 1.00000
  Ag2 Ag 0.81337 0.68663 0.50000 1.00000
  Ag3 Ag 0.68663 0.18663 0.50000 1.00000
  Ag4 Ag 0.18663 0.31337 0.50000 1.00000
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