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Cs2CuP2

Alexandria ALEX

Alex-ID: agm005506294 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs2CuP2
Alex-ID
agm005506294
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
271.12
ų
Cell a
6.7998
Å
Cell b
6.7998
Å
Cell c
5.8638
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuP2
Cs
4.00 · 40.0%
Cu
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4465
eV/atom
Formation energy
0.0912
eV/atom
Corrected total energy
-32.4728
eV
Raw total energy
-32.4728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.7872
Total magnetisation
0.0141
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Cs2CuP Cs3Cu3P2 Cs2P3

Computed at

2023-03-20 12:19:01.850388

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: agm005506294).

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 agm005506294
data_agm005506294
_cell_length_a     6.79975
_cell_length_b     6.79975
_cell_length_c     5.86384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.12439
_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
  Cs1 Cs 0.67997 0.17997 0.50000 1.00000
  Cs2 Cs 0.82003 0.67997 0.50000 1.00000
  Cs3 Cs 0.32003 0.82003 0.50000 1.00000
  Cs4 Cs 0.17997 0.32003 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  P1 P 0.88554 0.38554 0.00000 1.00000
  P2 P 0.61446 0.88554 0.00000 1.00000
  P3 P 0.11446 0.61446 0.00000 1.00000
  P4 P 0.38554 0.11446 0.00000 1.00000
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