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Cu8P4Cl

Alexandria ALEX

Alex-ID: agm097569969 · Space group: P1 (#1)

Basic Information

Formula
Cu8P4Cl
Alex-ID
agm097569969
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.05
ų
Cell a
4.2389
Å
Cell b
7.5338
Å
Cell c
7.6099
Å
α angle
118.25
°
β angle
87.60
°
γ angle
97.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu8P4Cl
Cu
8.00 · 61.5%
P
4.00 · 30.8%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.0079
eV/atom
Corrected total energy
-56.2754
eV
Raw total energy
-56.2754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1521_spg8

Decomposition

CuP2 PCl3 Cu

Computed at

2025-06-18 04:10:52

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: agm097569969).

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 agm097569969
data_agm097569969
_cell_length_a     4.23888
_cell_length_b     7.53383
_cell_length_c     7.60993
_cell_angle_alpha  118.25064
_cell_angle_beta   87.60133
_cell_angle_gamma  97.76247
_cell_volume       212.04633
_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 0.48741 0.80353 0.17944 1.00000
  Cu2 Cu 0.66568 0.38934 0.98208 1.00000
  Cu3 Cu 0.17338 0.35500 0.72677 1.00000
  Cu4 Cu 0.47294 0.66590 0.70735 1.00000
  Cu5 Cu 0.00754 0.33062 0.27110 1.00000
  Cu6 Cu 0.13867 0.70367 0.42198 1.00000
  Cu7 Cu 0.97212 0.68951 0.94748 1.00000
  Cu8 Cu 0.68888 0.95802 0.53520 1.00000
  P1 P 0.97303 0.00619 0.21008 1.00000
  P2 P 0.18644 0.48558 0.07690 1.00000
  P3 P 0.94419 0.54509 0.60255 1.00000
  P4 P 0.20525 0.03542 0.47884 1.00000
  Cl1 Cl 0.58447 0.03214 0.86022 1.00000
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