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KCuP

Alexandria ALEX

Alex-ID: agm005693164 · Space group: Imm2 (#44)

Basic Information

Formula
KCuP
Alex-ID
agm005693164
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
152.28
ų
Cell a
4.2162
Å
Cell b
6.4832
Å
Cell c
6.4832
Å
α angle
69.31
°
β angle
71.02
°
γ angle
71.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuP
K
2.00 · 33.3%
Cu
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
-0.1833
eV/atom
Corrected total energy
-22.4438
eV
Raw total energy
-22.4438
eV

Electronic Structure

Indirect band gap
0.6565
eV
Direct band gap
0.9666
eV
DOS at Fermi level
-0.0411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1471_spg12

Decomposition

K3Cu3P2 K2P3 Cu

Computed at

2023-06-18 06:09:37.939049

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: agm005693164).

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 agm005693164
data_agm005693164
_cell_length_a     4.21621
_cell_length_b     6.48320
_cell_length_c     6.48320
_cell_angle_alpha  69.30701
_cell_angle_beta   71.02450
_cell_angle_gamma  71.02452
_cell_volume       152.28081
_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
  K1 K 0.92658 0.57342 0.57342 1.00000
  K2 K 0.00984 0.99016 0.99016 1.00000
  Cu1 Cu 0.24549 0.07430 0.43472 1.00000
  Cu2 Cu 0.24549 0.43472 0.07430 1.00000
  P1 P 0.68258 0.47816 0.15669 1.00000
  P2 P 0.68258 0.15669 0.47816 1.00000
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