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Li2CuP2O7

Alexandria ALEX

Alex-ID: agm005222240 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2CuP2O7
Alex-ID
agm005222240
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
312.54
ų
Cell a
6.6427
Å
Cell b
6.2171
Å
Cell c
8.1509
Å
α angle
73.43
°
β angle
98.47
°
γ angle
103.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CuP2O7
Li
4.00 · 16.7%
Cu
2.00 · 8.3%
P
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.5276
eV/atom
Formation energy
-1.9149
eV/atom
Corrected total energy
-152.9880
eV
Raw total energy
-143.1559
eV

Electronic Structure

Indirect band gap
0.6908
eV
Direct band gap
0.6908
eV
DOS at Fermi level
-0.5599
Total magnetisation
1.9614
μB

Additional Information

Prototype ID

AB2C2D7_126_spg2

Decomposition

Li2CuP2O7

Computed at

2024-10-18 05:53:32

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: agm005222240).

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 agm005222240
data_agm005222240
_cell_length_a     6.64268
_cell_length_b     6.21713
_cell_length_c     8.15087
_cell_angle_alpha  73.43060
_cell_angle_beta   98.47121
_cell_angle_gamma  103.50620
_cell_volume       312.53863
_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
  Li1 Li 0.03621 0.75848 0.00783 1.00000
  Li2 Li 0.30162 0.47824 0.79084 1.00000
  Li3 Li 0.69838 0.52176 0.20916 1.00000
  Li4 Li 0.96379 0.24152 0.99217 1.00000
  Cu1 Cu 0.04798 0.23518 0.37945 1.00000
  Cu2 Cu 0.95202 0.76482 0.62055 1.00000
  P1 P 0.37100 0.87220 0.45417 1.00000
  P2 P 0.56318 0.90924 0.92891 1.00000
  P3 P 0.43682 0.09076 0.07109 1.00000
  P4 P 0.62900 0.12780 0.54583 1.00000
  O1 O 0.00350 0.53414 0.24692 1.00000
  O2 O 0.16371 0.95085 0.45076 1.00000
  O3 O 0.40397 0.70181 0.91221 1.00000
  O4 O 0.11621 0.42529 0.16023 1.00000
  O5 O 0.21918 0.11069 0.98748 1.00000
  O6 O 0.62195 0.36556 0.44144 1.00000
  O7 O 0.58165 0.09944 0.74083 1.00000
  O8 O 0.41835 0.90056 0.25917 1.00000
  O9 O 0.37805 0.63444 0.55856 1.00000
  O10 O 0.78082 0.88931 0.01252 1.00000
  O11 O 0.88379 0.57471 0.83977 1.00000
  O12 O 0.59603 0.29819 0.08779 1.00000
  O13 O 0.83629 0.04915 0.54924 1.00000
  O14 O 0.99650 0.46586 0.75308 1.00000
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