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KCu2P3O10

Alexandria ALEX

Alex-ID: agm020000719 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KCu2P3O10
Alex-ID
agm020000719
Elements
4
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
435.36
ų
Cell a
7.5001
Å
Cell b
8.1177
Å
Cell c
8.3968
Å
α angle
108.88
°
β angle
109.48
°
γ angle
99.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu2P3O10
K
2.00 · 6.3%
Cu
4.00 · 12.5%
P
6.00 · 18.8%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.2225
eV/atom
Corrected total energy
-221.5863
eV
Raw total energy
-207.5405
eV

Electronic Structure

Indirect band gap
0.4253
eV
Direct band gap
0.4400
eV
DOS at Fermi level
0.2744
Total magnetisation
3.9082
μB

Additional Information

Prototype ID

AB2C3D10_84_spg2

Decomposition

K2Cu(PO3)4 K2Cu3(P2O7)2 Cu2P2O7

Computed at

2025-02-05 21:17:14

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: agm020000719).

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 agm020000719
data_agm020000719
_cell_length_a     7.50010
_cell_length_b     8.11773
_cell_length_c     8.39680
_cell_angle_alpha  108.87519
_cell_angle_beta   109.48318
_cell_angle_gamma  99.07304
_cell_volume       435.35627
_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 0.96147 0.90976 0.20853 1.00000
  K2 K 0.03853 0.09024 0.79147 1.00000
  Cu1 Cu 0.59044 0.78658 0.78031 1.00000
  Cu2 Cu 0.40956 0.21342 0.21969 1.00000
  Cu3 Cu 0.13969 0.65932 0.50568 1.00000
  Cu4 Cu 0.86031 0.34068 0.49432 1.00000
  P1 P 0.28289 0.78935 0.94656 1.00000
  P2 P 0.71711 0.21065 0.05344 1.00000
  P3 P 0.69752 0.65154 0.43123 1.00000
  P4 P 0.30248 0.34846 0.56877 1.00000
  P5 P 0.28254 0.57608 0.17774 1.00000
  P6 P 0.71746 0.42392 0.82226 1.00000
  O1 O 0.25342 0.95047 0.08161 1.00000
  O2 O 0.74658 0.04953 0.91839 1.00000
  O3 O 0.64933 0.45166 0.41836 1.00000
  O4 O 0.35067 0.54834 0.58164 1.00000
  O5 O 0.13392 0.74019 0.74802 1.00000
  O6 O 0.86608 0.25981 0.25198 1.00000
  O7 O 0.21214 0.69435 0.31208 1.00000
  O8 O 0.78786 0.30565 0.68792 1.00000
  O9 O 0.52198 0.65090 0.25532 1.00000
  O10 O 0.47802 0.34910 0.74468 1.00000
  O11 O 0.88551 0.71018 0.40308 1.00000
  O12 O 0.11449 0.28982 0.59692 1.00000
  O13 O 0.49686 0.80646 0.97032 1.00000
  O14 O 0.50314 0.19354 0.02968 1.00000
  O15 O 0.21886 0.37467 0.12093 1.00000
  O16 O 0.78114 0.62533 0.87907 1.00000
  O17 O 0.69870 0.79110 0.60346 1.00000
  O18 O 0.30130 0.20890 0.39654 1.00000
  O19 O 0.21608 0.61667 0.99595 1.00000
  O20 O 0.78392 0.38333 0.00405 1.00000
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